(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H15BrClNO3 — CID 126366319

About (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126366319) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126366319
• Molecular Formula: C23H15BrClNO3
• Molecular Weight: 468.73 g/mol
• Exact Mass: 466.99
• IUPAC Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1ccc(OCc2ccccc2Cl)c(Br)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H15BrClNO3/c24-19-10-15(5-7-21(19)27-13-17-3-1-2-4-20(17)25)9-18(12-26)16-6-8-22-23(11-16)29-14-28-22/h1-11H,13-14H2/b18-9-
• InChIKey: HBVWBVGAFJHPNW-NVMNQCDNSA-N
• XLogP: 6.47
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.73
LogP ≤ 5	6.47
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126366319) is (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccccc2Cl)c(Br)c1)c1ccc2c(c1)OCO2.

What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is HBVWBVGAFJHPNW-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-19-10-15(5-7-21(19)27-13-17-3-1-2-4-20(17)25)9-18(12-26)16-6-8-22-23(11-16)29-14-28-22/h1-11H,13-14H2/b18-9-.

What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?

(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 468.73 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126366319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).