O74

6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Created:	2013-05-17
Last modified:	2013-09-18

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1 entries where O74 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of O74

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Chemical Component Summary
Name	6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
Systematic Name (OpenEye OEToolkits)	(6E)-6-[4-[(2-chlorophenyl)amino]-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
Formula	C₂₀ H₁₄ Cl N₃ O
Molecular Weight	347.798
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1NC4=N\C(=C2\C=CC=CC2=O)Nc3ccccc34
SMILES	CACTVS	3.370	Clc1ccccc1NC2=NC(Nc3ccccc23)=C4C=CC=CC4=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=NC(=C3C=CC=CC3=O)N2)Nc4ccccc4Cl
Canonical SMILES	CACTVS	3.370	Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4Cl
InChI	InChI	1.03	InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-
InChIKey	InChI	1.03	XRYKEDVLEAYCKO-ZHZULCJRSA-N

Related Resource References

Resource Name	Reference
PubChem	5735324

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.