[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate

C20H16IN3O6 — CID 3134513

About [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate

[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 3134513) has the molecular formula C20H16IN3O6 and a molecular weight of 521.27 g/mol. Its IUPAC name is [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
• PubChem CID: 3134513
• Molecular Formula: C20H16IN3O6
• Molecular Weight: 521.27 g/mol
• Exact Mass: 521.01
• IUPAC Name: [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc(I)c1OC(C)=O
• InChI: InChI=1S/C20H16IN3O6/c1-11-6-15(24(27)28)4-5-17(11)23-20(26)14(10-22)7-13-8-16(21)19(30-12(2)25)18(9-13)29-3/h4-9H,1-3H3,(H,23,26)
• InChIKey: CFWWOSZKKDQSQN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	3.99
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': '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-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate?

The IUPAC name of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate (CID 3134513) is [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate.

What is the SMILES notation for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate?

The canonical SMILES for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc(I)c1OC(C)=O.

What is the InChIKey of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate?

The InChIKey is CFWWOSZKKDQSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O6/c1-11-6-15(24(27)28)4-5-17(11)23-20(26)14(10-22)7-13-8-16(21)19(30-12(2)25)18(9-13)29-3/h4-9H,1-3H3,(H,23,26).

What are the key properties of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate?

[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 521.27 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 3134513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).