(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

C24H16ClI2N3O4 — CID 6269944

About (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 6269944) has the molecular formula C24H16ClI2N3O4 and a molecular weight of 699.67 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 6269944
• Molecular Formula: C24H16ClI2N3O4
• Molecular Weight: 699.67 g/mol
• Exact Mass: 698.89
• IUPAC Name: (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(COc2c(I)cc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2I)cc1
• InChI: InChI=1S/C24H16ClI2N3O4/c1-14-2-4-15(5-3-14)13-34-23-19(26)9-16(10-20(23)27)8-17(12-28)24(31)29-21-7-6-18(25)11-22(21)30(32)33/h2-11H,13H2,1H3,(H,29,31)/b17-8+
• InChIKey: RKMVSYAOYMWHNZ-CAOOACKPSA-N
• XLogP: 6.89
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 6269944) is (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is Cc1ccc(COc2c(I)cc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2I)cc1.

What is the InChIKey of (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is RKMVSYAOYMWHNZ-CAOOACKPSA-N. The full InChI is InChI=1S/C24H16ClI2N3O4/c1-14-2-4-15(5-3-14)13-34-23-19(26)9-16(10-20(23)27)8-17(12-28)24(31)29-21-7-6-18(25)11-22(21)30(32)33/h2-11H,13H2,1H3,(H,29,31)/b17-8+.

What are the key properties of (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 699.67 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6269944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).