3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

C26H18ClNO4 — CID 171782847

IUPAC3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18ClNO4/c27-21-11-9-17(10-12-21)19-13-20(26(30)31)15-22(14-19)28-25(29)18-5-4-8-24(16-18)32-23-6-2-1-3-7-23/h1-16H,(H,28,29)(H,30,31)
InChIKeyLHYKPKJOHZSFTJ-UHFFFAOYSA-N
MW443.89 g/mol
LogP6.75
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (PubChem CID 171782847) has the molecular formula C26H18ClNO4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
PubChem CID171782847
Molecular FormulaC26H18ClNO4
Molecular Weight443.89 g/mol
Exact Mass443.09
IUPAC Name3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18ClNO4/c27-21-11-9-17(10-12-21)19-13-20(26(30)31)15-22(14-19)28-25(29)18-5-4-8-24(16-18)32-23-6-2-1-3-7-23/h1-16H,(H,28,29)(H,30,31)
InChIKeyLHYKPKJOHZSFTJ-UHFFFAOYSA-N
XLogP6.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (CID 171782847) is 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is LHYKPKJOHZSFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO4/c27-21-11-9-17(10-12-21)19-13-20(26(30)31)15-22(14-19)28-25(29)18-5-4-8-24(16-18)32-23-6-2-1-3-7-23/h1-16H,(H,28,29)(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 443.89 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 171782847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).