[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate

C16H15BrCl2N2O4 — CID 142636728

IUPAC[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate
SMILESCC(=O)OC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)CC1OC(C)=O
InChIInChI=1S/C16H15BrCl2N2O4/c1-7(22)24-14-3-9(4-15(14)25-8(2)23)21-13-6-11(19)10(18)5-12(13)20-16(21)17/h5-6,9,14-15H,3-4H2,1-2H3
InChIKeyZLKRBNNDLNLBHG-UHFFFAOYSA-N
MW450.12 g/mol
LogP4.30
Rot. Bonds3

About [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate

[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate (PubChem CID 142636728) has the molecular formula C16H15BrCl2N2O4 and a molecular weight of 450.12 g/mol. Its IUPAC name is [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate
PubChem CID142636728
Molecular FormulaC16H15BrCl2N2O4
Molecular Weight450.12 g/mol
Exact Mass447.96
IUPAC Name[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate
SMILESCC(=O)OC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)CC1OC(C)=O
InChIInChI=1S/C16H15BrCl2N2O4/c1-7(22)24-14-3-9(4-15(14)25-8(2)23)21-13-6-11(19)10(18)5-12(13)20-16(21)17/h5-6,9,14-15H,3-4H2,1-2H3
InChIKeyZLKRBNNDLNLBHG-UHFFFAOYSA-N
XLogP4.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.12
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 15407222
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54404171
[(1S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 56610911
[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate
CID 101029705
[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 69318471
trans-(1R,2R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclohexan-1-ol
CID 23383155
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 22995449
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307914

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate?
The IUPAC name of [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate (CID 142636728) is [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate is CC(=O)OC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)CC1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate?
The InChIKey is ZLKRBNNDLNLBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2O4/c1-7(22)24-14-3-9(4-15(14)25-8(2)23)21-13-6-11(19)10(18)5-12(13)20-16(21)17/h5-6,9,14-15H,3-4H2,1-2H3.
What are the key properties of [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate?
[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate has a molecular weight of 450.12 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate is sourced from PubChem (CID 142636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).