4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid

C21H15N3O6 — CID 22310672

IUPAC4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C21H15N3O6/c25-18(22-14-8-4-12(5-9-14)20(27)28)16-2-1-3-17(24-16)19(26)23-15-10-6-13(7-11-15)21(29)30/h1-11H,(H,22,25)(H,23,26)(H,27,28)(H,29,30)
InChIKeyDPAJBYOFEKILNZ-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.98
Rot. Bonds6

About 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid

4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid (PubChem CID 22310672) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid
PubChem CID22310672
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C21H15N3O6/c25-18(22-14-8-4-12(5-9-14)20(27)28)16-2-1-3-17(24-16)19(26)23-15-10-6-13(7-11-15)21(29)30/h1-11H,(H,22,25)(H,23,26)(H,27,28)(H,29,30)
InChIKeyDPAJBYOFEKILNZ-UHFFFAOYSA-N
XLogP2.98
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid (CID 22310672) is 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid?
The InChIKey is DPAJBYOFEKILNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-18(22-14-8-4-12(5-9-14)20(27)28)16-2-1-3-17(24-16)19(26)23-15-10-6-13(7-11-15)21(29)30/h1-11H,(H,22,25)(H,23,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid?
4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid has a molecular weight of 405.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-carboxyphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 22310672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).