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

C23H16ClNO3 — CID 126370803

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

(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126370803) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126370803
• Molecular Formula: C23H16ClNO3
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.08
• IUPAC Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H16ClNO3/c24-21-4-2-1-3-18(21)14-26-20-8-5-16(6-9-20)11-19(13-25)17-7-10-22-23(12-17)28-15-27-22/h1-12H,14-15H2/b19-11-
• InChIKey: SQOSUBFGJJTTOU-ODLFYWEKSA-N
• XLogP: 5.71
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	5.71
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-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126370803) is (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc2c(c1)OCO2.

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

The InChIKey is SQOSUBFGJJTTOU-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H16ClNO3/c24-21-4-2-1-3-18(21)14-26-20-8-5-16(6-9-20)11-19(13-25)17-7-10-22-23(12-17)28-15-27-22/h1-12H,14-15H2/b19-11-.

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

(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 389.84 g/mol, XLogP of 5.71, 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-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126370803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).