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

C27H20FNO4 — CID 11166601

IUPAC2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1F
InChIInChI=1S/C27H20FNO4/c1-17-15-18(12-14-23(17)28)21-13-11-19(16-25(21)33-20-7-3-2-4-8-20)26(30)29-24-10-6-5-9-22(24)27(31)32/h2-16H,1H3,(H,29,30)(H,31,32)
InChIKeyYCNJYPVQZBJJOO-UHFFFAOYSA-N
MW441.46 g/mol
LogP6.54
Rot. Bonds6

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

2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11166601) has the molecular formula C27H20FNO4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11166601
Molecular FormulaC27H20FNO4
Molecular Weight441.46 g/mol
Exact Mass441.14
IUPAC Name2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1F
InChIInChI=1S/C27H20FNO4/c1-17-15-18(12-14-23(17)28)21-13-11-19(16-25(21)33-20-7-3-2-4-8-20)26(30)29-24-10-6-5-9-22(24)27(31)32/h2-16H,1H3,(H,29,30)(H,31,32)
InChIKeyYCNJYPVQZBJJOO-UHFFFAOYSA-N
XLogP6.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11166601) is 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1F.
What is the InChIKey of 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is YCNJYPVQZBJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO4/c1-17-15-18(12-14-23(17)28)21-13-11-19(16-25(21)33-20-7-3-2-4-8-20)26(30)29-24-10-6-5-9-22(24)27(31)32/h2-16H,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 441.46 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11166601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).