(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C22H13I2N3O5 — CID 126216355

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

(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126216355) has the molecular formula C22H13I2N3O5 and a molecular weight of 653.17 g/mol. Its IUPAC name is (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126216355
• Molecular Formula: C22H13I2N3O5
• Molecular Weight: 653.17 g/mol
• Exact Mass: 652.89
• IUPAC Name: (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H13I2N3O5/c23-20-10-15(8-17(12-25)16-4-6-18(7-5-16)26(28)29)11-21(24)22(20)32-13-14-2-1-3-19(9-14)27(30)31/h1-11H,13H2/b17-8-
• InChIKey: FDCIWWIJYIAFHX-IUXPMGMMSA-N
• XLogP: 6.36
• TPSA: 119.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
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': '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-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126216355) is (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FDCIWWIJYIAFHX-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H13I2N3O5/c23-20-10-15(8-17(12-25)16-4-6-18(7-5-16)26(28)29)11-21(24)22(20)32-13-14-2-1-3-19(9-14)27(30)31/h1-11H,13H2/b17-8-.

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

(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 653.17 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126216355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).