(E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C25H19ClN4O5 — CID 6240570

About (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6240570) has the molecular formula C25H19ClN4O5 and a molecular weight of 490.90 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 6240570
• Molecular Formula: C25H19ClN4O5
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.10
• IUPAC Name: (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C/c3cc(Cl)c(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)[nH]c2c1
• InChI: InChI=1S/C25H19ClN4O5/c1-33-19-6-7-21-22(12-19)29-25(28-21)17(13-27)8-16-10-20(26)24(23(11-16)34-2)35-14-15-4-3-5-18(9-15)30(31)32/h3-12H,14H2,1-2H3,(H,28,29)/b17-8+
• InChIKey: UQTXJWAZPGIAJQ-CAOOACKPSA-N
• XLogP: 5.78
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 6240570) is (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C/c3cc(Cl)c(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)[nH]c2c1.

What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is UQTXJWAZPGIAJQ-CAOOACKPSA-N. The full InChI is InChI=1S/C25H19ClN4O5/c1-33-19-6-7-21-22(12-19)29-25(28-21)17(13-27)8-16-10-20(26)24(23(11-16)34-2)35-14-15-4-3-5-18(9-15)30(31)32/h3-12H,14H2,1-2H3,(H,28,29)/b17-8+.

What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

(E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 490.90 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6240570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).