2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid

C27H19NO6 — CID 11282420

IUPAC2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H19NO6/c29-25(28-23-9-5-4-8-22(23)27(32)33)19-14-15-21(17-10-12-18(13-11-17)26(30)31)24(16-19)34-20-6-2-1-3-7-20/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyBBMGGUKIRRZAOE-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.79
Rot. Bonds7

About 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid

2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11282420) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11282420
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H19NO6/c29-25(28-23-9-5-4-8-22(23)27(32)33)19-14-15-21(17-10-12-18(13-11-17)26(30)31)24(16-19)34-20-6-2-1-3-7-20/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyBBMGGUKIRRZAOE-UHFFFAOYSA-N
XLogP5.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11282420) is 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is BBMGGUKIRRZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c29-25(28-23-9-5-4-8-22(23)27(32)33)19-14-15-21(17-10-12-18(13-11-17)26(30)31)24(16-19)34-20-6-2-1-3-7-20/h1-16H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 453.45 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-carboxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11282420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).