1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile

C23H19N3O — CID 24768638

IUPAC1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile
SMILESCC(C)Oc1ccccc1-c1cccc(-n2cnc3cc(C#N)ccc32)c1
InChIInChI=1S/C23H19N3O/c1-16(2)27-23-9-4-3-8-20(23)18-6-5-7-19(13-18)26-15-25-21-12-17(14-24)10-11-22(21)26/h3-13,15-16H,1-2H3
InChIKeyIOLWVVVOKKATEU-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.35
Rot. Bonds4

About 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile

1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile (PubChem CID 24768638) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile
PubChem CID24768638
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile
SMILESCC(C)Oc1ccccc1-c1cccc(-n2cnc3cc(C#N)ccc32)c1
InChIInChI=1S/C23H19N3O/c1-16(2)27-23-9-4-3-8-20(23)18-6-5-7-19(13-18)26-15-25-21-12-17(14-24)10-11-22(21)26/h3-13,15-16H,1-2H3
InChIKeyIOLWVVVOKKATEU-UHFFFAOYSA-N
XLogP5.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-acetylphenyl)phenyl]benzimidazole-5-carbonitrile
CID 24768643
(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 67152123
[2-[3-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]phenyl]phenyl] carbamate
CID 69023101
(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
CID 157206160
N-[(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethyl]acetamide
CID 67096012
(1R)-1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67096152
1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 24768673
3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile
CID 46207970
1-[1-[3-(4-fluoro-2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 16661482
3-[3-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]phenyl]pyridine-4-carbonitrile
CID 46205030
1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
CID 16660556
1-(2,6-difluorophenyl)benzimidazole-5-carbonitrile
CID 171652040

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile (CID 24768638) is 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile is CC(C)Oc1ccccc1-c1cccc(-n2cnc3cc(C#N)ccc32)c1.
What is the InChIKey of 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile?
The InChIKey is IOLWVVVOKKATEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-16(2)27-23-9-4-3-8-20(23)18-6-5-7-19(13-18)26-15-25-21-12-17(14-24)10-11-22(21)26/h3-13,15-16H,1-2H3.
What are the key properties of 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile?
1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-propan-2-yloxyphenyl)phenyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 24768638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).