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

C23H13Cl2N3O4 — CID 126050233

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

(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126050233) has the molecular formula C23H13Cl2N3O4 and a molecular weight of 466.28 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126050233
• Molecular Formula: C23H13Cl2N3O4
• Molecular Weight: 466.28 g/mol
• Exact Mass: 465.03
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1nc2ccccc2o1
• InChI: InChI=1S/C23H13Cl2N3O4/c24-18-10-15(9-16(12-26)23-27-20-3-1-2-4-21(20)32-23)11-19(25)22(18)31-13-14-5-7-17(8-6-14)28(29)30/h1-11H,13H2/b16-9+
• InChIKey: APFQBNRYLKTLTO-CXUHLZMHSA-N
• XLogP: 6.69
• TPSA: 102.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.28
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126050233) is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1nc2ccccc2o1.

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

The InChIKey is APFQBNRYLKTLTO-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H13Cl2N3O4/c24-18-10-15(9-16(12-26)23-27-20-3-1-2-4-21(20)32-23)11-19(25)22(18)31-13-14-5-7-17(8-6-14)28(29)30/h1-11H,13H2/b16-9+.

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

(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 466.28 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126050233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).