2-(3-nitrophenyl)-4,4-diphenyl-4H-1,3-benzodioxine

Update Time: 2025-04-25 16:51:01

	Common Name	2-(3-nitrophenyl)-4,4-diphenyl-4H-1,3-benzodioxine	English Name	2-(3-nitrophenyl)-4,4-diphenyl-4H-1,3-benzodioxine
	CAS NO.	N/A	Molecular Weight	409.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₁₉NO₄	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-(3-nitrophenyl)-4,4-diphenyl-4H-1,3-benzodioxine

Molecular Formula	C26H19NO4
Molecular Weight	409.4
Exact Mass	409.13140809
LogP	6.00
Standard SMILES	O=[N+]([O-])c1cccc(C2Oc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1
Canonical SMILES	C1=CC=C(C=C1)C2(C3=CC=CC=C3OC(O2)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5
Isomeric SMILES	C1=CC=C(C=C1)C2(C3=CC=CC=C3OC(O2)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5
Standard InChI Identifier	InChI=1S/C26H19NO4/c28-27(29)22-15-9-10-19(18-22)25-30-24-17-8-7-16-23(24)26(31-25,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-18,25H
Standard InChI Key	OYDGCFCWZCCFAH-UHFFFAOYSA-N
Compound Complexity	589.00
computational chemistry	Hydrogen Bond Acceptor Count：4 Hydrogen Bond Donor Count：0 Rotatable Bond Count：3 Heavy Atom Count：31 Total Chiral Atom Count：1 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：1 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：409.13140809