3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid

C27H21ClN6O6 — CID 68737529

About 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid

3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 68737529) has the molecular formula C27H21ClN6O6 and a molecular weight of 560.95 g/mol. Its IUPAC name is 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 68737529
• Molecular Formula: C27H21ClN6O6
• Molecular Weight: 560.95 g/mol
• Exact Mass: 560.12
• IUPAC Name: 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1cccc(C(=O)O)c1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H21ClN6O6/c28-20-7-10-23(34-15-29-32-33-34)18(14-20)6-11-24(35)31-22(13-16-2-1-3-19(12-16)27(39)40)25(36)30-21-8-4-17(5-9-21)26(37)38/h1-12,14-15,22H,13H2,(H,30,36)(H,31,35)(H,37,38)(H,39,40)/b11-6+
• InChIKey: JEYSUESRODDXKK-IZZDOVSWSA-N
• XLogP: 3.09
• TPSA: 176.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.95
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid (CID 68737529) is 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1cccc(C(=O)O)c1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is JEYSUESRODDXKK-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H21ClN6O6/c28-20-7-10-23(34-15-29-32-33-34)18(14-20)6-11-24(35)31-22(13-16-2-1-3-19(12-16)27(39)40)25(36)30-21-8-4-17(5-9-21)26(37)38/h1-12,14-15,22H,13H2,(H,30,36)(H,31,35)(H,37,38)(H,39,40)/b11-6+.

What are the key properties of 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid?

3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 560.95 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 68737529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).