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

C24H16Cl2N4O4 — CID 6240483

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

(E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6240483) has the molecular formula C24H16Cl2N4O4 and a molecular weight of 495.32 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 6240483
• Molecular Formula: C24H16Cl2N4O4
• Molecular Weight: 495.32 g/mol
• Exact Mass: 494.05
• IUPAC Name: (E)-3-[3,5-dichloro-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(Cl)c3)[nH]c2c1
• InChI: InChI=1S/C24H16Cl2N4O4/c1-33-18-5-6-21-22(11-18)29-24(28-21)16(12-27)7-15-9-19(25)23(20(26)10-15)34-13-14-3-2-4-17(8-14)30(31)32/h2-11H,13H2,1H3,(H,28,29)/b16-7+
• InChIKey: ZTJFDUBFNYMCLI-FRKPEAEDSA-N
• XLogP: 6.43
• 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	495.32
LogP ≤ 5	6.43
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 (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 6240483) is (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3,5-dichloro-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(Cl)c3)[nH]c2c1.

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

The InChIKey is ZTJFDUBFNYMCLI-FRKPEAEDSA-N. The full InChI is InChI=1S/C24H16Cl2N4O4/c1-33-18-5-6-21-22(11-18)29-24(28-21)16(12-27)7-15-9-19(25)23(20(26)10-15)34-13-14-3-2-4-17(8-14)30(31)32/h2-11H,13H2,1H3,(H,28,29)/b16-7+.

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

(E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 495.32 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6240483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).