2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid

C21H15ClN2O4 — CID 1217038

IUPAC2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN2O4/c22-15-7-3-5-13(11-15)19(25)23-16-8-4-6-14(12-16)20(26)24-18-10-2-1-9-17(18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)
InChIKeyZBIMFLVKCFFJPH-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.54
Rot. Bonds5

About 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid

2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1217038) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID1217038
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN2O4/c22-15-7-3-5-13(11-15)19(25)23-16-8-4-6-14(12-16)20(26)24-18-10-2-1-9-17(18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)
InChIKeyZBIMFLVKCFFJPH-UHFFFAOYSA-N
XLogP4.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid (CID 1217038) is 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is ZBIMFLVKCFFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c22-15-7-3-5-13(11-15)19(25)23-16-8-4-6-14(12-16)20(26)24-18-10-2-1-9-17(18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid?
2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 394.81 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).