[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate

C13H11ClO7 — CID 174815842

IUPAC[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=CC(=O)Cl)cc1OOC(C)=O
InChIInChI=1S/C13H11ClO7/c1-8(15)18-20-11-5-3-10(4-6-13(14)17)7-12(11)21-19-9(2)16/h3-7H,1-2H3
InChIKeyYJWDINSBLNDFCZ-UHFFFAOYSA-N
MW314.68 g/mol
LogP2.18
Rot. Bonds6

About [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate

[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate (PubChem CID 174815842) has the molecular formula C13H11ClO7 and a molecular weight of 314.68 g/mol. Its IUPAC name is [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate
PubChem CID174815842
Molecular FormulaC13H11ClO7
Molecular Weight314.68 g/mol
Exact Mass314.02
IUPAC Name[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=CC(=O)Cl)cc1OOC(C)=O
InChIInChI=1S/C13H11ClO7/c1-8(15)18-20-11-5-3-10(4-6-13(14)17)7-12(11)21-19-9(2)16/h3-7H,1-2H3
InChIKeyYJWDINSBLNDFCZ-UHFFFAOYSA-N
XLogP2.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(Z)-3-(4-acetylphenyl)prop-2-enoyl chloride
CID 42611107
[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate
CID 19793819
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253

Frequently Asked Questions

What is the IUPAC name of [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate?
The IUPAC name of [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate (CID 174815842) is [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate.
What is the SMILES notation for [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate?
The canonical SMILES for [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate is CC(=O)OOc1ccc(C=CC(=O)Cl)cc1OOC(C)=O.
What is the InChIKey of [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate?
The InChIKey is YJWDINSBLNDFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO7/c1-8(15)18-20-11-5-3-10(4-6-13(14)17)7-12(11)21-19-9(2)16/h3-7H,1-2H3.
What are the key properties of [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate?
[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate has a molecular weight of 314.68 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate is sourced from PubChem (CID 174815842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).