1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone

C13H11ClO4 — CID 101104031

IUPAC1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)OC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO4/c1-7(15)13(8(2)16)12(18-13)11(17)9-3-5-10(14)6-4-9/h3-6,12H,1-2H3
InChIKeyHEFGWDCZCSBGOJ-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.84
Rot. Bonds4

About 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone

1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone (PubChem CID 101104031) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone
PubChem CID101104031
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)OC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO4/c1-7(15)13(8(2)16)12(18-13)11(17)9-3-5-10(14)6-4-9/h3-6,12H,1-2H3
InChIKeyHEFGWDCZCSBGOJ-UHFFFAOYSA-N
XLogP1.84
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(1,3-dioxolan-4-yl)methanone
CID 14675569
[(1R,5S,6R,7S)-7-(4-chlorobenzoyl)-6-bicyclo[3.2.0]heptanyl]-(4-chlorophenyl)methanone
CID 11176237
(4-bromophenyl)-[4-(4-chlorophenyl)-2,4-dimethyl-5H-1,3-oxazol-5-yl]methanone
CID 175764250
(4-chlorophenyl)-(2,2-dimethyl-1-oxaspiro[2.5]octan-6-yl)methanone
CID 138966693
[(3R,4S)-4-(4-chlorobenzoyl)-1-methylpyrrolidin-3-yl]-(4-chlorophenyl)methanone
CID 1484785
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
cis-methyl (1S,2R)-1-acetyl-2-(4-chlorobenzoyl)cyclopentane-1-carboxylate
CID 53247728
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
4-chloro(13C)benzoic acid
CID 66995527
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
(3-aminocyclobutyl)-(4-chlorophenyl)methanone
CID 116917659

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone (CID 101104031) is 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone is CC(=O)C1(C(C)=O)OC1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone?
The InChIKey is HEFGWDCZCSBGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-7(15)13(8(2)16)12(18-13)11(17)9-3-5-10(14)6-4-9/h3-6,12H,1-2H3.
What are the key properties of 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone?
1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone has a molecular weight of 266.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 101104031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).