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P09

Summary
Name:2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid
Synonyms:BPH-1299
Formula:C22 H19 N O4
Formal charge:0
Formula weight:361.391 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid
OpenEye OEToolkits1.7.22-[[4-(3,4-dimethylphenoxy)phenyl]carbamoyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccccc1C(=O)Nc3ccc(Oc2cc(c(cc2)C)C)cc3
InChIInChI1.03InChI=1S/C22H19NO4/c1-14-7-10-18(13-15(14)2)27-17-11-8-16(9-12-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)
InChIKeyInChI1.03NZJZJKJPXZZEEC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C
SMILESCACTVS3.370Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc(cc1C)Oc2ccc(cc2)NC(=O)c3ccccc3C(=O)O
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1C)Oc2ccc(cc2)NC(=O)c3ccccc3C(=O)O

223790

PDB entries from 2024-08-14

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