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Summary
Name:(~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
Formula:C18 H13 Cl N2 O3
Formal charge:0
Formula weight:340.76 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C18H13ClN2O3/c19-13-3-1-2-12(8-13)10-16-20-15-9-11(5-7-17(22)23)4-6-14(15)18(24)21-16/h1-9H,10H2,(H,22,23)(H,20,21,24)/b7-5+
InChIKeyInChI1.06KEGRPGVWIWPWFS-FNORWQNLSA-N
SMILES_CANONICALCACTVS3.385OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
SMILESCACTVS3.385OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)/C=C/C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C=CC(=O)O

227111

PDB entries from 2024-11-06

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