(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C27H24ClIN2O3 — CID 98078248

About (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 98078248) has the molecular formula C27H24ClIN2O3 and a molecular weight of 586.86 g/mol. Its IUPAC name is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 98078248
• Molecular Formula: C27H24ClIN2O3
• Molecular Weight: 586.86 g/mol
• Exact Mass: 586.05
• IUPAC Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H24ClIN2O3/c1-4-33-25-14-20(13-23(29)26(25)34-16-19-6-8-22(28)9-7-19)12-21(15-30)27(32)31-24-10-5-17(2)11-18(24)3/h5-14H,4,16H2,1-3H3,(H,31,32)/b21-12-
• InChIKey: JTMXULVSFXQBBS-MTJSOVHGSA-N
• XLogP: 7.08
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 98078248) is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The InChIKey is JTMXULVSFXQBBS-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H24ClIN2O3/c1-4-33-25-14-20(13-23(29)26(25)34-16-19-6-8-22(28)9-7-19)12-21(15-30)27(32)31-24-10-5-17(2)11-18(24)3/h5-14H,4,16H2,1-3H3,(H,31,32)/b21-12-.

What are the key properties of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 586.86 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 98078248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).