[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate

C20H19ClN2O2 — CID 42600689

IUPAC[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(24)25-17-9-6-14(7-10-17)20-22-18-12-15(21)8-11-19(18)23(20)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3
InChIKeyZUNDVANGBLISID-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.40
Rot. Bonds3

About [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate

[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate (PubChem CID 42600689) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate
PubChem CID42600689
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13(24)25-17-9-6-14(7-10-17)20-22-18-12-15(21)8-11-19(18)23(20)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3
InChIKeyZUNDVANGBLISID-UHFFFAOYSA-N
XLogP5.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
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5-chloro-2-{4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11451949
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809
2-[(4-Methoxyphenyl)methyl]-1-methylbenzimidazole;hydrochloride
CID 16188195
2-(4-Methoxyphenyl)-1-(2-methylprop-2-enyl)benzimidazole
CID 661309
2-((4-chlorophenoxy)methyl)-1-phenethyl-1H-benzo[d]imidazole
CID 1260808
2-(4-methoxyphenyl)-1-propyl-1H-1,3-benzodiazole
CID 748266
1-allyl-2-(4-methoxyphenyl)-1H-benzimidazole
CID 748269

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate?
The IUPAC name of [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate (CID 42600689) is [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1.
What is the InChIKey of [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate?
The InChIKey is ZUNDVANGBLISID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13(24)25-17-9-6-14(7-10-17)20-22-18-12-15(21)8-11-19(18)23(20)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3.
What are the key properties of [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate?
[4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate has a molecular weight of 354.84 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1-cyclopentylbenzimidazol-2-yl)phenyl] acetate is sourced from PubChem (CID 42600689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).