[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate

C27H22IN3O7 — CID 6048029

About [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate

[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate (PubChem CID 6048029) has the molecular formula C27H22IN3O7 and a molecular weight of 627.39 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate
• PubChem CID: 6048029
• Molecular Formula: C27H22IN3O7
• Molecular Weight: 627.39 g/mol
• Exact Mass: 627.05
• IUPAC Name: [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc(I)c1OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H22IN3O7/c1-4-37-24-14-17(13-22(28)25(24)38-27(33)18-5-8-21(36-3)9-6-18)12-19(15-29)26(32)30-23-10-7-20(31(34)35)11-16(23)2/h5-14H,4H2,1-3H3,(H,30,32)/b19-12+
• InChIKey: SYOUTSVXTZJDSJ-XDHOZWIPSA-N
• XLogP: 5.68
• TPSA: 140.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.39
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate (CID 6048029) is [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc(I)c1OC(=O)c1ccc(OC)cc1.

What is the InChIKey of [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate?

The InChIKey is SYOUTSVXTZJDSJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H22IN3O7/c1-4-37-24-14-17(13-22(28)25(24)38-27(33)18-5-8-21(36-3)9-6-18)12-19(15-29)26(32)30-23-10-7-20(31(34)35)11-16(23)2/h5-14H,4H2,1-3H3,(H,30,32)/b19-12+.

What are the key properties of [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate?

[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate has a molecular weight of 627.39 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate is sourced from PubChem (CID 6048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).