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

C25H19ClN4O4 — CID 124551388

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

(Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 124551388) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 124551388
• Molecular Formula: C25H19ClN4O4
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.11
• IUPAC Name: (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19ClN4O4/c1-15-6-7-21-22(8-15)29-25(28-21)18(13-27)9-17-11-20(26)24(23(12-17)33-2)34-14-16-4-3-5-19(10-16)30(31)32/h3-12H,14H2,1-2H3,(H,28,29)/b18-9-
• InChIKey: NYYCPHNVSVGKKG-NVMNQCDNSA-N
• XLogP: 6.08
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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 (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 124551388) is (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is NYYCPHNVSVGKKG-NVMNQCDNSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c1-15-6-7-21-22(8-15)29-25(28-21)18(13-27)9-17-11-20(26)24(23(12-17)33-2)34-14-16-4-3-5-19(10-16)30(31)32/h3-12H,14H2,1-2H3,(H,28,29)/b18-9-.

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

(Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 474.90 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 124551388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).