4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid

C22H18N2O4 — CID 1295391

IUPAC4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N2O4/c1-14-5-4-6-16(13-14)20(25)24-19-8-3-2-7-18(19)21(26)23-17-11-9-15(10-12-17)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyMADKRWIDCYAXIU-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.20
Rot. Bonds5

About 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid

4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1295391) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID1295391
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N2O4/c1-14-5-4-6-16(13-14)20(25)24-19-8-3-2-7-18(19)21(26)23-17-11-9-15(10-12-17)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyMADKRWIDCYAXIU-UHFFFAOYSA-N
XLogP4.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid (CID 1295391) is 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid is Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is MADKRWIDCYAXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14-5-4-6-16(13-14)20(25)24-19-8-3-2-7-18(19)21(26)23-17-11-9-15(10-12-17)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid?
4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methylbenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1295391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).