[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C28H24Cl2N2O5 — CID 153394971

IUPAC[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24Cl2N2O5/c1-16-3-7-18(8-4-16)27(33)35-14-25-24(37-28(34)19-9-5-17(2)6-10-19)13-26(36-25)32-15-31-22-11-20(29)21(30)12-23(22)32/h3-12,15,24-26H,13-14H2,1-2H3/t24-,25+,26+/m0/s1
InChIKeyOOSMYSKZCZLLDI-JIMJEQGWSA-N
MW539.42 g/mol
LogP6.33
Rot. Bonds6

About [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 153394971) has the molecular formula C28H24Cl2N2O5 and a molecular weight of 539.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID153394971
Molecular FormulaC28H24Cl2N2O5
Molecular Weight539.42 g/mol
Exact Mass538.11
IUPAC Name[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24Cl2N2O5/c1-16-3-7-18(8-4-16)27(33)35-14-25-24(37-28(34)19-9-5-17(2)6-10-19)13-26(36-25)32-15-31-22-11-20(29)21(30)12-23(22)32/h3-12,15,24-26H,13-14H2,1-2H3/t24-,25+,26+/m0/s1
InChIKeyOOSMYSKZCZLLDI-JIMJEQGWSA-N
XLogP6.33
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 66738032
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118392955
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 15612836

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 153394971) is [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is OOSMYSKZCZLLDI-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5/c1-16-3-7-18(8-4-16)27(33)35-14-25-24(37-28(34)19-9-5-17(2)6-10-19)13-26(36-25)32-15-31-22-11-20(29)21(30)12-23(22)32/h3-12,15,24-26H,13-14H2,1-2H3/t24-,25+,26+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 539.42 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 153394971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).