4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

C22H16N2O6 — CID 1069191

IUPAC4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C22H16N2O6/c25-19(23-17-8-4-13(5-9-17)21(27)28)15-2-1-3-16(12-15)20(26)24-18-10-6-14(7-11-18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyOJOJQNVPASBTBQ-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.59
Rot. Bonds6

About 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (PubChem CID 1069191) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
PubChem CID1069191
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C22H16N2O6/c25-19(23-17-8-4-13(5-9-17)21(27)28)15-2-1-3-16(12-15)20(26)24-18-10-6-14(7-11-18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyOJOJQNVPASBTBQ-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 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid (CID 1069191) is 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
The InChIKey is OJOJQNVPASBTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-19(23-17-8-4-13(5-9-17)21(27)28)15-2-1-3-16(12-15)20(26)24-18-10-6-14(7-11-18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid?
4-[[3-[(4-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 4-[[3-[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1069191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).