[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate

C25H25ClN4O4 — CID 142653946

IUPAC[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
SMILESCOc1ccc(Cn2c(=O)n(C(CCCCC#N)COC(C)=O)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-17(31)34-16-20(6-4-3-5-11-27)30-22-9-7-18(14-28)13-23(22)29(25(30)32)15-19-8-10-24(33-2)21(26)12-19/h7-10,12-13,20H,3-6,15-16H2,1-2H3
InChIKeyXSUDSLRORDJAAI-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.57
Rot. Bonds10

About [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate

[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate (PubChem CID 142653946) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate.

Molecular Properties

Compound Name[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
PubChem CID142653946
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
SMILESCOc1ccc(Cn2c(=O)n(C(CCCCC#N)COC(C)=O)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-17(31)34-16-20(6-4-3-5-11-27)30-22-9-7-18(14-28)13-23(22)29(25(30)32)15-19-8-10-24(33-2)21(26)12-19/h7-10,12-13,20H,3-6,15-16H2,1-2H3
InChIKeyXSUDSLRORDJAAI-UHFFFAOYSA-N
XLogP4.57
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
CID 18509788
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
CID 70017010
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
CID 70013983
[4-[1-[(3-chloro-4-methoxyphenyl)methyl]-6-cyano-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclohexyl] acetate
CID 18509887
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726
3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
CID 70015785
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
CID 59587217
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate?
The IUPAC name of [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate (CID 142653946) is [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate.
What is the SMILES notation for [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate?
The canonical SMILES for [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate is COc1ccc(Cn2c(=O)n(C(CCCCC#N)COC(C)=O)c3ccc(C#N)cc32)cc1Cl.
What is the InChIKey of [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate?
The InChIKey is XSUDSLRORDJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-17(31)34-16-20(6-4-3-5-11-27)30-22-9-7-18(14-28)13-23(22)29(25(30)32)15-19-8-10-24(33-2)21(26)12-19/h7-10,12-13,20H,3-6,15-16H2,1-2H3.
What are the key properties of [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate?
[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate has a molecular weight of 480.95 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate is sourced from PubChem (CID 142653946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).