[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate

C24H16ClN3O6 — CID 17255180

About [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate

[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate (PubChem CID 17255180) has the molecular formula C24H16ClN3O6 and a molecular weight of 477.86 g/mol. Its IUPAC name is [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
• PubChem CID: 17255180
• Molecular Formula: C24H16ClN3O6
• Molecular Weight: 477.86 g/mol
• Exact Mass: 477.07
• IUPAC Name: [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C24H16ClN3O6/c1-33-22-12-15(7-10-21(22)34-24(30)16-5-3-2-4-6-16)11-17(14-26)23(29)27-20-13-18(28(31)32)8-9-19(20)25/h2-13H,1H3,(H,27,29)/b17-11+
• InChIKey: PUZBHWQOOALACO-GZTJUZNOSA-N
• XLogP: 5.02
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.86
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate (CID 17255180) is [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate is COc1cc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate?

The InChIKey is PUZBHWQOOALACO-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H16ClN3O6/c1-33-22-12-15(7-10-21(22)34-24(30)16-5-3-2-4-6-16)11-17(14-26)23(29)27-20-13-18(28(31)32)8-9-19(20)25/h2-13H,1H3,(H,27,29)/b17-11+.

What are the key properties of [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate?

[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate has a molecular weight of 477.86 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 17255180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).