1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C48H40Cl2N4O2 — CID 158198191

About 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 158198191) has the molecular formula C48H40Cl2N4O2 and a molecular weight of 775.78 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
• PubChem CID: 158198191
• Molecular Formula: C48H40Cl2N4O2
• Molecular Weight: 775.78 g/mol
• Exact Mass: 774.25
• IUPAC Name: 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(Cl)c3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(Cl)c3)[nH]c2c1
• InChI: InChI=1S/C24H21ClN2O.C24H19ClN2O/c2*1-14(28)18-7-2-3-8-19(18)16-9-10-22-23(12-16)27-24(26-22)21-13-20(21)15-5-4-6-17(25)11-15/h2-12,14,20-21,28H,13H2,1H3,(H,26,27);2-12,20-21H,13H2,1H3,(H,26,27)
• InChIKey: GAPGMWLRKGFCPV-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.78
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The IUPAC name of 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 158198191) is 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(Cl)c3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(Cl)c3)[nH]c2c1.

What is the InChIKey of 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

The InChIKey is GAPGMWLRKGFCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O.C24H19ClN2O/c2*1-14(28)18-7-2-3-8-19(18)16-9-10-22-23(12-16)27-24(26-22)21-13-20(21)15-5-4-6-17(25)11-15/h2-12,14,20-21,28H,13H2,1H3,(H,26,27);2-12,20-21H,13H2,1H3,(H,26,27).

What are the key properties of 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?

1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 775.78 g/mol, XLogP of 12.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 158198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).