1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol

C23H17ClN2O — CID 59007983

IUPAC1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C23H17ClN2O/c1-15(27)19-7-2-3-8-20(19)17-10-11-21-22(14-17)26-23(25-21)12-9-16-5-4-6-18(24)13-16/h2-8,10-11,13-15,27H,1H3,(H,25,26)
InChIKeyMWBAIPHVGFVOLY-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.34
Rot. Bonds2

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

1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 59007983) has the molecular formula C23H17ClN2O and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID59007983
Molecular FormulaC23H17ClN2O
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C23H17ClN2O/c1-15(27)19-7-2-3-8-20(19)17-10-11-21-22(14-17)26-23(25-21)12-9-16-5-4-6-18(24)13-16/h2-8,10-11,13-15,27H,1H3,(H,25,26)
InChIKeyMWBAIPHVGFVOLY-UHFFFAOYSA-N
XLogP5.34
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(4-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 59007977
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
2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(3-methylphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 160766195
6-phenyl-2-prop-1-ynyl-1H-benzimidazole
CID 59007816
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 67165444
2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007996
N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
CID 59008002
N-[4-[(E)-2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
CID 59007879
1-[2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 91021143
1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24758120
1-[2-[2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 161445638
6-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)-1H-benzimidazole
CID 135280717

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 59007983) is 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(C#Cc3cccc(Cl)c3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is MWBAIPHVGFVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O/c1-15(27)19-7-2-3-8-20(19)17-10-11-21-22(14-17)26-23(25-21)12-9-16-5-4-6-18(24)13-16/h2-8,10-11,13-15,27H,1H3,(H,25,26).
What are the key properties of 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 372.86 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-chlorophenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 59007983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).