(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C23H18I2N4O4 — CID 126393186

About (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126393186) has the molecular formula C23H18I2N4O4 and a molecular weight of 668.23 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
• PubChem CID: 126393186
• Molecular Formula: C23H18I2N4O4
• Molecular Weight: 668.23 g/mol
• Exact Mass: 667.94
• IUPAC Name: (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
• SMILES: Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C23H18I2N4O4/c1-14-3-4-15(2)28(14)27-23(30)18(12-26)9-17-10-20(24)22(21(25)11-17)33-13-16-5-7-19(8-6-16)29(31)32/h3-11H,13H2,1-2H3,(H,27,30)/b18-9-
• InChIKey: VTEQQTHZIFWYCG-NVMNQCDNSA-N
• XLogP: 5.48
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.23
LogP ≤ 5	5.48
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-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126393186) is (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

What is the InChIKey of (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The InChIKey is VTEQQTHZIFWYCG-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H18I2N4O4/c1-14-3-4-15(2)28(14)27-23(30)18(12-26)9-17-10-20(24)22(21(25)11-17)33-13-16-5-7-19(8-6-16)29(31)32/h3-11H,13H2,1-2H3,(H,27,30)/b18-9-.

What are the key properties of (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 668.23 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).