(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H18ClN3O — CID 110532460

About (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110532460) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 110532460
• Molecular Formula: C24H18ClN3O
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.11
• IUPAC Name: (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3ccc(OCc4ccccc4)c(Cl)c3)[nH]c2c1
• InChI: InChI=1S/C24H18ClN3O/c1-16-7-9-21-22(11-16)28-24(27-21)19(14-26)12-18-8-10-23(20(25)13-18)29-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3,(H,27,28)/b19-12-
• InChIKey: QTIMMKWDHYSNQV-UNOMPAQXSA-N
• XLogP: 6.17
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110532460) is (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3ccc(OCc4ccccc4)c(Cl)c3)[nH]c2c1.

What is the InChIKey of (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is QTIMMKWDHYSNQV-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H18ClN3O/c1-16-7-9-21-22(11-16)28-24(27-21)19(14-26)12-18-8-10-23(20(25)13-18)29-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3,(H,27,28)/b19-12-.

What are the key properties of (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 399.88 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110532460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).