dimethyl (3R)-3-[(E,4S)-4-(4-chlorophenyl)-4-(4-methoxyanilino)but-1-enyl]-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate

Update Time: 2025-04-25 16:33:36

	Common Name	dimethyl (3R)-3-[(E,4S)-4-(4-chlorophenyl)-4-(4-methoxyanilino)but-1-enyl]-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate	English Name	dimethyl (3R)-3-[(E,4S)-4-(4-chlorophenyl)-4-(4-methoxyanilino)but-1-enyl]-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate
	CAS NO.	N/A	Molecular Weight	512.0
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₉H₃₄ClNO₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	dimethyl (3R)-3-[(E,4S)-4-(4-chlorophenyl)-4-(4-methoxyanilino)but-1-enyl]-4-propan-2-ylidenecyclopentane-1,1-dicarboxylate

Molecular Formula	C29H34ClNO5
Molecular Weight	512.0
Exact Mass	511.2125509
LogP	6.50
Standard SMILES	COC(=O)C1(C(=O)OC)CC(=C(C)C)C(C=CCC(Nc2ccc(OC)cc2)c2ccc(Cl)cc2)C1
Canonical SMILES	CC(=C1CC(CC1C=CCC(C2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OC)(C(=O)OC)C(=O)OC)C
Isomeric SMILES	CC(=C1CC(C[C@@H]1/C=C/C[C@@H](C2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OC)(C(=O)OC)C(=O)OC)C
Standard InChI Identifier	InChI=1S/C29H34ClNO5/c1-19(2)25-18-29(27(32)35-4,28(33)36-5)17-21(25)7-6-8-26(20-9-11-22(30)12-10-20)31-23-13-15-24(34-3)16-14-23/h6-7,9-16,21,26,31H,8,17-18H2,1-5H3/b7-6+/t21-,26-/m0/s1
Standard InChI Key	LHMQMQRAYYJJNJ-VWBNHLAISA-N
Compound Complexity	789.00
computational chemistry	Hydrogen Bond Acceptor Count：6 Hydrogen Bond Donor Count：1 Rotatable Bond Count：11 Heavy Atom Count：36 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：511.2125509