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

C25H18Cl2IN3O5 — CID 124602627

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 124602627) has the molecular formula C25H18Cl2IN3O5 and a molecular weight of 638.25 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 124602627
• Molecular Formula: C25H18Cl2IN3O5
• Molecular Weight: 638.25 g/mol
• Exact Mass: 636.97
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18Cl2IN3O5/c1-2-35-22-12-16(9-17(13-29)25(32)30-21-8-4-7-19(26)23(21)27)11-20(28)24(22)36-14-15-5-3-6-18(10-15)31(33)34/h3-12H,2,14H2,1H3,(H,30,32)/b17-9-
• InChIKey: KTHZGKKKBFHKHY-MFOYZWKCSA-N
• XLogP: 7.03
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.25
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 124602627) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)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-nitrophenyl)methoxy]phenyl]prop-2-enamide?

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

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

The InChIKey is KTHZGKKKBFHKHY-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H18Cl2IN3O5/c1-2-35-22-12-16(9-17(13-29)25(32)30-21-8-4-7-19(26)23(21)27)11-20(28)24(22)36-14-15-5-3-6-18(10-15)31(33)34/h3-12H,2,14H2,1H3,(H,30,32)/b17-9-.

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 638.25 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 124602627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).