(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C22H12Cl2I2N2O3 — CID 126205694

About (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126205694) has the molecular formula C22H12Cl2I2N2O3 and a molecular weight of 677.06 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126205694
• Molecular Formula: C22H12Cl2I2N2O3
• Molecular Weight: 677.06 g/mol
• Exact Mass: 675.83
• IUPAC Name: (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H12Cl2I2N2O3/c23-17-4-1-15(19(24)10-17)12-31-22-20(25)8-13(9-21(22)26)7-16(11-27)14-2-5-18(6-3-14)28(29)30/h1-10H,12H2/b16-7-
• InChIKey: CYOYMCLVRYTZGA-APSNUPSMSA-N
• XLogP: 7.75
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.06
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126205694) is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(I)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is CYOYMCLVRYTZGA-APSNUPSMSA-N. The full InChI is InChI=1S/C22H12Cl2I2N2O3/c23-17-4-1-15(19(24)10-17)12-31-22-20(25)8-13(9-21(22)26)7-16(11-27)14-2-5-18(6-3-14)28(29)30/h1-10H,12H2/b16-7-.

What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 677.06 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126205694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).