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

C27H20ClNO4 — CID 11465276

IUPAC2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1Cl
InChIInChI=1S/C27H20ClNO4/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)
InChIKeyPJMHVNCUNQUKSM-UHFFFAOYSA-N
MW457.91 g/mol
LogP7.06
Rot. Bonds6

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

2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11465276) has the molecular formula C27H20ClNO4 and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11465276
Molecular FormulaC27H20ClNO4
Molecular Weight457.91 g/mol
Exact Mass457.11
IUPAC Name2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1Cl
InChIInChI=1S/C27H20ClNO4/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)
InChIKeyPJMHVNCUNQUKSM-UHFFFAOYSA-N
XLogP7.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
2-[[3-Chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
CID 146019238
2-[3-[4-(2-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11595935
2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
Trpm4-IN-2
CID 1295523
(3-Phenoxybenzoylamino)benzoic acid deriv., 24l
CID 11166601
(3-Phenoxybenzoylamino)benzoic acid deriv., 24n
CID 11190026
(3-Phenoxybenzoylamino)benzoic acid deriv., 24j
CID 11201791
(3-Phenoxybenzoylamino)benzoic acid deriv., 24m
CID 11271169
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
(3-Phenoxybenzoylamino)benzoic acid deriv., 24p
CID 11362807

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11465276) is 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1Cl.
What is the InChIKey of 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is PJMHVNCUNQUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO4/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-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 457.91 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-methylphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11465276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).