3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile

C25H26ClN3O4 — CID 70017010

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(C3CCCC(=C(C)C(O)O)C3)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C25H26ClN3O4/c1-15(24(30)31)18-4-3-5-19(12-18)29-21-8-6-16(13-27)11-22(21)28(25(29)32)14-17-7-9-23(33-2)20(26)10-17/h6-11,19,24,30-31H,3-5,12,14H2,1-2H3
InChIKeyGHOWEUPHEFMTOX-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.13
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile

3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile (PubChem CID 70017010) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
PubChem CID70017010
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(C3CCCC(=C(C)C(O)O)C3)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C25H26ClN3O4/c1-15(24(30)31)18-4-3-5-19(12-18)29-21-8-6-16(13-27)11-22(21)28(25(29)32)14-17-7-9-23(33-2)20(26)10-17/h6-11,19,24,30-31H,3-5,12,14H2,1-2H3
InChIKeyGHOWEUPHEFMTOX-UHFFFAOYSA-N
XLogP4.13
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
CID 70013983
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726
3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
CID 18509788
[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
CID 142653946
[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
CID 18509887
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
CID 59587217
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
CID 18509734
3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 11201759
[2-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]cyclopentyl] acetate
CID 18509864

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile (CID 70017010) is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile is COc1ccc(Cn2c(=O)n(C3CCCC(=C(C)C(O)O)C3)c3ccc(C#N)cc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile?
The InChIKey is GHOWEUPHEFMTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-15(24(30)31)18-4-3-5-19(12-18)29-21-8-6-16(13-27)11-22(21)28(25(29)32)14-17-7-9-23(33-2)20(26)10-17/h6-11,19,24,30-31H,3-5,12,14H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile?
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 467.95 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 70017010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).