2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

C22H16N2O6 — CID 1069143

IUPAC2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyOZTGEJJJJHPYJZ-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.59
Rot. Bonds6

About 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (PubChem CID 1069143) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
PubChem CID1069143
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyOZTGEJJJJHPYJZ-UHFFFAOYSA-N
XLogP3.59
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (CID 1069143) is 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The InChIKey is OZTGEJJJJHPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid has a molecular weight of 404.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1069143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).