[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate

C20H15Cl2NO5 — CID 170584848

IUPAC[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
SMILESN#C[C@H]1CC(OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H15Cl2NO5/c21-14-5-1-12(2-6-14)19(24)26-11-18-17(9-16(10-23)27-18)28-20(25)13-3-7-15(22)8-4-13/h1-8,16-18H,9,11H2/t16-,17?,18-/m1/s1
InChIKeyFCCRVFPHADBWEX-GVYDCBATSA-N
MW420.25 g/mol
LogP4.06
Rot. Bonds5

About [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate

[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 170584848) has the molecular formula C20H15Cl2NO5 and a molecular weight of 420.25 g/mol. Its IUPAC name is [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID170584848
Molecular FormulaC20H15Cl2NO5
Molecular Weight420.25 g/mol
Exact Mass419.03
IUPAC Name[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
SMILESN#C[C@H]1CC(OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H15Cl2NO5/c21-14-5-1-12(2-6-14)19(24)26-11-18-17(9-16(10-23)27-18)28-20(25)13-3-7-15(22)8-4-13/h1-8,16-18H,9,11H2/t16-,17?,18-/m1/s1
InChIKeyFCCRVFPHADBWEX-GVYDCBATSA-N
XLogP4.06
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 134895025
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium
CID 58618530
[(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
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 177125370
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate (CID 170584848) is [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate is N#C[C@H]1CC(OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is FCCRVFPHADBWEX-GVYDCBATSA-N. The full InChI is InChI=1S/C20H15Cl2NO5/c21-14-5-1-12(2-6-14)19(24)26-11-18-17(9-16(10-23)27-18)28-20(25)13-3-7-15(22)8-4-13/h1-8,16-18H,9,11H2/t16-,17?,18-/m1/s1.
What are the key properties of [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 420.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 170584848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).