3-{3-[3-(2-Ethoxycarbonyl-2-methylpropyl)-benzoyl]phenyl}-2,2-dimethylpropionic acid ethyl ester
Update Time: 2025-04-25 16:31:57
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Common Name | 3-{3-[3-(2-Ethoxycarbonyl-2-methylpropyl)-benzoyl]phenyl}-2,2-dimethylpropionic acid ethyl ester | English Name | 3-{3-[3-(2-Ethoxycarbonyl-2-methylpropyl)-benzoyl]phenyl}-2,2-dimethylpropionic acid ethyl ester |
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| CAS NO. | N/A | Molecular Weight | 438.6 | |
| Density | N/A | Boiling Point | N/A | |
| Molecular Formula | C27H34O5 | Melting Point | N/A | |
| MSDS | N/A | Flash Point | N/A | |
| Symbol | N/A | Signal Word | N/A |
| English Name | 3-{3-[3-(2-Ethoxycarbonyl-2-methylpropyl)-benzoyl]phenyl}-2,2-dimethylpropionic acid ethyl ester |
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| Molecular Formula | C27H34O5 |
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| Molecular Weight | 438.6 |
| Exact Mass | 438.24062418 |
| LogP | 6.00 |
| Standard SMILES | CCOC(=O)C(C)(C)Cc1cccc(C(=O)c2cccc(CC(C)(C)C(=O)OCC)c2)c1 |
| Canonical SMILES | CCOC(=O)C(C)(C)CC1=CC(=CC=C1)C(=O)C2=CC=CC(=C2)CC(C)(C)C(=O)OCC |
| Isomeric SMILES | CCOC(=O)C(C)(C)CC1=CC(=CC=C1)C(=O)C2=CC=CC(=C2)CC(C)(C)C(=O)OCC |
| Standard InChI Identifier | InChI=1S/C27H34O5/c1-7-31-24(29)26(3,4)17-19-11-9-13-21(15-19)23(28)22-14-10-12-20(16-22)18-27(5,6)25(30)32-8-2/h9-16H,7-8,17-18H2,1-6H3 |
| Standard InChI Key | STWOCIVTROKYMH-UHFFFAOYSA-N |
| Compound Complexity | 596.00 |
| computational chemistry | Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：0 Rotatable Bond Count：12 Heavy Atom Count：32 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：438.24062418 |