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

C26H17F2NO4 — CID 11190026

IUPAC2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(F)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C26H17F2NO4/c27-21-13-11-16(14-22(21)28)19-12-10-17(15-24(19)33-18-6-2-1-3-7-18)25(30)29-23-9-5-4-8-20(23)26(31)32/h1-15H,(H,29,30)(H,31,32)
InChIKeyKGBIQFCZSKRERJ-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.37
Rot. Bonds6

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

2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11190026) has the molecular formula C26H17F2NO4 and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11190026
Molecular FormulaC26H17F2NO4
Molecular Weight445.42 g/mol
Exact Mass445.11
IUPAC Name2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(F)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C26H17F2NO4/c27-21-13-11-16(14-22(21)28)19-12-10-17(15-24(19)33-18-6-2-1-3-7-18)25(30)29-23-9-5-4-8-20(23)26(31)32/h1-15H,(H,29,30)(H,31,32)
InChIKeyKGBIQFCZSKRERJ-UHFFFAOYSA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11190026) is 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(F)c2)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is KGBIQFCZSKRERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NO4/c27-21-13-11-16(14-22(21)28)19-12-10-17(15-24(19)33-18-6-2-1-3-7-18)25(30)29-23-9-5-4-8-20(23)26(31)32/h1-15H,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 445.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-difluorophenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).