[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate

C24H15Cl2N3O6 — CID 75409148

About [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 75409148) has the molecular formula C24H15Cl2N3O6 and a molecular weight of 512.31 g/mol. Its IUPAC name is [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 75409148
• Molecular Formula: C24H15Cl2N3O6
• Molecular Weight: 512.31 g/mol
• Exact Mass: 511.03
• IUPAC Name: [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2N3O6/c1-34-22-11-14(2-9-21(22)35-24(31)15-3-5-17(25)6-4-15)10-16(13-27)23(30)28-20-8-7-18(29(32)33)12-19(20)26/h2-12H,1H3,(H,28,30)/b16-10-
• InChIKey: TWBUQQIBVIJJAW-YBEGLDIGSA-N
• XLogP: 5.68
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	5.68
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-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 75409148) is [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is TWBUQQIBVIJJAW-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H15Cl2N3O6/c1-34-22-11-14(2-9-21(22)35-24(31)15-3-5-17(25)6-4-15)10-16(13-27)23(30)28-20-8-7-18(29(32)33)12-19(20)26/h2-12H,1H3,(H,28,30)/b16-10-.

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

[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 512.31 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 75409148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).