2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

C24H18ClIN2O4 — CID 3567613

About 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3567613) has the molecular formula C24H18ClIN2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 3567613
• Molecular Formula: C24H18ClIN2O4
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.00
• IUPAC Name: 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2ccccc2Cl)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18ClIN2O4/c1-2-31-23-13-17(11-18(14-27)20-5-3-4-6-21(20)25)12-22(26)24(23)32-15-16-7-9-19(10-8-16)28(29)30/h3-13H,2,15H2,1H3
• InChIKey: WONSDNSNHRRPQX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3567613) is 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccccc2Cl)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is WONSDNSNHRRPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClIN2O4/c1-2-31-23-13-17(11-18(14-27)20-5-3-4-6-21(20)25)12-22(26)24(23)32-15-16-7-9-19(10-8-16)28(29)30/h3-13H,2,15H2,1H3.

What are the key properties of 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 560.78 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3567613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).