[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate

C19H19BrCl2N2O6 — CID 54404171

IUPAC[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H19BrCl2N2O6/c1-8(25)28-7-11-4-16(18(30-10(3)27)17(11)29-9(2)26)24-15-6-13(22)12(21)5-14(15)23-19(24)20/h5-6,11,16-18H,4,7H2,1-3H3
InChIKeyVPMGEQVTMKHEJW-UHFFFAOYSA-N
MW522.18 g/mol
LogP4.09
Rot. Bonds5

About [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate

[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate (PubChem CID 54404171) has the molecular formula C19H19BrCl2N2O6 and a molecular weight of 522.18 g/mol. Its IUPAC name is [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
PubChem CID54404171
Molecular FormulaC19H19BrCl2N2O6
Molecular Weight522.18 g/mol
Exact Mass519.98
IUPAC Name[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H19BrCl2N2O6/c1-8(25)28-7-11-4-16(18(30-10(3)27)17(11)29-9(2)26)24-15-6-13(22)12(21)5-14(15)23-19(24)20/h5-6,11,16-18H,4,7H2,1-3H3
InChIKeyVPMGEQVTMKHEJW-UHFFFAOYSA-N
XLogP4.09
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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
[(1S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 56610911
[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54392425
[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate
CID 142636728
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
trans-(1R,2R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclohexan-1-ol
CID 23383155
[(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
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 516045
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?
The IUPAC name of [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate (CID 54404171) is [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate.
What is the SMILES notation for [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?
The canonical SMILES for [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate is CC(=O)OCC1CC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?
The InChIKey is VPMGEQVTMKHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O6/c1-8(25)28-7-11-4-16(18(30-10(3)27)17(11)29-9(2)26)24-15-6-13(22)12(21)5-14(15)23-19(24)20/h5-6,11,16-18H,4,7H2,1-3H3.
What are the key properties of [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate?
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate has a molecular weight of 522.18 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 54404171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).