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

C24H15BrCl3N3O — CID 126379007

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

(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126379007) has the molecular formula C24H15BrCl3N3O and a molecular weight of 547.67 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126379007
• Molecular Formula: C24H15BrCl3N3O
• Molecular Weight: 547.67 g/mol
• Exact Mass: 544.95
• IUPAC Name: (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3cc(Cl)c(OCc4ccc(Cl)c(Cl)c4)c(Br)c3)[nH]c2c1
• InChI: InChI=1S/C24H15BrCl3N3O/c1-13-2-5-21-22(6-13)31-24(30-21)16(11-29)7-15-8-17(25)23(20(28)10-15)32-12-14-3-4-18(26)19(27)9-14/h2-10H,12H2,1H3,(H,30,31)/b16-7-
• InChIKey: OYNHICDMEQQWHV-APSNUPSMSA-N
• XLogP: 8.24
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	8.24
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-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126379007) is (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3cc(Cl)c(OCc4ccc(Cl)c(Cl)c4)c(Br)c3)[nH]c2c1.

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

The InChIKey is OYNHICDMEQQWHV-APSNUPSMSA-N. The full InChI is InChI=1S/C24H15BrCl3N3O/c1-13-2-5-21-22(6-13)31-24(30-21)16(11-29)7-15-8-17(25)23(20(28)10-15)32-12-14-3-4-18(26)19(27)9-14/h2-10H,12H2,1H3,(H,30,31)/b16-7-.

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

(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 547.67 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126379007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).