(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C24H16Br2N2O2 — CID 126046114

About (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126046114) has the molecular formula C24H16Br2N2O2 and a molecular weight of 524.21 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126046114
• Molecular Formula: C24H16Br2N2O2
• Molecular Weight: 524.21 g/mol
• Exact Mass: 521.96
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: Cc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C24H16Br2N2O2/c1-15-6-8-16(9-7-15)14-29-23-17(11-19(25)12-20(23)26)10-18(13-27)24-28-21-4-2-3-5-22(21)30-24/h2-12H,14H2,1H3/b18-10+
• InChIKey: DADKLBMHHKOUKW-VCHYOVAHSA-N
• XLogP: 7.30
• TPSA: 59.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.21
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 126046114) is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is Cc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)c2nc3ccccc3o2)cc1.

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

The InChIKey is DADKLBMHHKOUKW-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H16Br2N2O2/c1-15-6-8-16(9-7-15)14-29-23-17(11-19(25)12-20(23)26)10-18(13-27)24-28-21-4-2-3-5-22(21)30-24/h2-12H,14H2,1H3/b18-10+.

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

(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 524.21 g/mol, XLogP of 7.30, 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-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126046114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).