(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile

C23H16BrClN2O4 — CID 94849152

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

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 94849152) has the molecular formula C23H16BrClN2O4 and a molecular weight of 499.75 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
• PubChem CID: 94849152
• Molecular Formula: C23H16BrClN2O4
• Molecular Weight: 499.75 g/mol
• Exact Mass: 498.00
• IUPAC Name: (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H16BrClN2O4/c1-30-22-12-16(10-18(13-26)17-4-6-19(25)7-5-17)11-21(24)23(22)31-14-15-2-8-20(9-3-15)27(28)29/h2-12H,14H2,1H3/b18-10-
• InChIKey: DNENKVAZWFCIBA-ZDLGFXPLSA-N
• XLogP: 6.66
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.75
LogP ≤ 5	6.66
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': '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-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 94849152) is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DNENKVAZWFCIBA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H16BrClN2O4/c1-30-22-12-16(10-18(13-26)17-4-6-19(25)7-5-17)11-21(24)23(22)31-14-15-2-8-20(9-3-15)27(28)29/h2-12H,14H2,1H3/b18-10-.

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

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 499.75 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 94849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).