(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide

C26H21Cl2IN2O3 — CID 124534705

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 124534705) has the molecular formula C26H21Cl2IN2O3 and a molecular weight of 607.28 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 124534705
• Molecular Formula: C26H21Cl2IN2O3
• Molecular Weight: 607.28 g/mol
• Exact Mass: 606.00
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H21Cl2IN2O3/c1-3-33-23-13-18(12-21(29)25(23)34-15-17-7-4-6-16(2)10-17)11-19(14-30)26(32)31-22-9-5-8-20(27)24(22)28/h4-13H,3,15H2,1-2H3,(H,31,32)/b19-11-
• InChIKey: GUFCZEAPVHVVIO-ODLFYWEKSA-N
• XLogP: 7.43
• 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	607.28
LogP ≤ 5	7.43
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)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 124534705) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCc1cccc(C)c1.

What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is GUFCZEAPVHVVIO-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H21Cl2IN2O3/c1-3-33-23-13-18(12-21(29)25(23)34-15-17-7-4-6-16(2)10-17)11-19(14-30)26(32)31-22-9-5-8-20(27)24(22)28/h4-13H,3,15H2,1-2H3,(H,31,32)/b19-11-.

What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide?

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 607.28 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 124534705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).