methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate

C12H11ClO4 — CID 10538912

IUPACmethyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H11ClO4/c1-16-11(14)9-6-10(17-12(9)15)7-2-4-8(13)5-3-7/h2-5,9-10H,6H2,1H3
InChIKeyWGWAEACHNZOTBT-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.12
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate

methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate (PubChem CID 10538912) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
PubChem CID10538912
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H11ClO4/c1-16-11(14)9-6-10(17-12(9)15)7-2-4-8(13)5-3-7/h2-5,9-10H,6H2,1H3
InChIKeyWGWAEACHNZOTBT-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CID 75089899
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
CID 10730924
methyl 2-oxo-5-propyloxolane-3-carboxylate
CID 23093354
methyl (1S,6S)-6-(4-chlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 90918207
methyl 2-oxo-5-trityloxyoxolane-3-carboxylate
CID 138058793
(3R,5R)-N-(3-methoxyphenyl)-2-oxo-5-phenyloxolane-3-carboxamide
CID 826005
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea
CID 156824761
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 6976360

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate (CID 10538912) is methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate is COC(=O)C1CC(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate?
The InChIKey is WGWAEACHNZOTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-16-11(14)9-6-10(17-12(9)15)7-2-4-8(13)5-3-7/h2-5,9-10H,6H2,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate?
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate has a molecular weight of 254.67 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10538912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).