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

C21H20ClN3O4 — CID 18509788

IUPAC3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
SMILESCOc1ccc(Cn2c(=O)n(CCCOC(C)=O)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-14(26)29-9-3-8-24-18-6-4-15(12-23)11-19(18)25(21(24)27)13-16-5-7-20(28-2)17(22)10-16/h4-7,10-11H,3,8-9,13H2,1-2H3
InChIKeyLZAUSXWAUCCSFQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.34
Rot. Bonds7

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

3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate (PubChem CID 18509788) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
PubChem CID18509788
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate
SMILESCOc1ccc(Cn2c(=O)n(CCCOC(C)=O)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-14(26)29-9-3-8-24-18-6-4-15(12-23)11-19(18)25(21(24)27)13-16-5-7-20(28-2)17(22)10-16/h4-7,10-11H,3,8-9,13H2,1-2H3
InChIKeyLZAUSXWAUCCSFQ-UHFFFAOYSA-N
XLogP3.34
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]-6-cyanohexyl] acetate
CID 142653946
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[3-(1,1-dihydroxypropan-2-ylidene)cyclohexyl]-2-oxobenzimidazole-5-carbonitrile
CID 70017010
[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-[(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
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
CID 110787591
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
3-(3H-benzimidazol-5-yl)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carbonitrile
CID 70015785
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3828786
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-methylsulfonylbenzimidazol-2-one
CID 18509832

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate?
The IUPAC name of 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate (CID 18509788) is 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate.
What is the SMILES notation for 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate?
The canonical SMILES for 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate is COc1ccc(Cn2c(=O)n(CCCOC(C)=O)c3ccc(C#N)cc32)cc1Cl.
What is the InChIKey of 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate?
The InChIKey is LZAUSXWAUCCSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-14(26)29-9-3-8-24-18-6-4-15(12-23)11-19(18)25(21(24)27)13-16-5-7-20(28-2)17(22)10-16/h4-7,10-11H,3,8-9,13H2,1-2H3.
What are the key properties of 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate?
3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate has a molecular weight of 413.86 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-oxobenzimidazol-1-yl]propyl acetate is sourced from PubChem (CID 18509788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).