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

C27H21NO4 — CID 11304773

IUPAC2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-11-13-19(14-12-18)22-16-15-20(17-25(22)32-21-7-3-2-4-8-21)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31)
InChIKeyBLHOGYDIPNYJHI-UHFFFAOYSA-N
MW423.47 g/mol
LogP6.40
Rot. Bonds6

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

2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11304773) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11304773
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-11-13-19(14-12-18)22-16-15-20(17-25(22)32-21-7-3-2-4-8-21)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31)
InChIKeyBLHOGYDIPNYJHI-UHFFFAOYSA-N
XLogP6.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11304773) is 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is BLHOGYDIPNYJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-18-11-13-19(14-12-18)22-16-15-20(17-25(22)32-21-7-3-2-4-8-21)26(29)28-24-10-6-5-9-23(24)27(30)31/h2-17H,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11304773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).