[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C12H11ClO4 — CID 10858041

IUPAC[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OC(C)=O
InChIInChI=1S/C12H11ClO4/c1-8(14)17-10-5-3-9(4-6-12(13)15)7-11(10)16-2/h3-7H,1-2H3/b6-4+
InChIKeyXGIHZUUVIHMRFM-GQCTYLIASA-N
MW254.67 g/mol
LogP2.40
Rot. Bonds4

About [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 10858041) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID10858041
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OC(C)=O
InChIInChI=1S/C12H11ClO4/c1-8(14)17-10-5-3-9(4-6-12(13)15)7-11(10)16-2/h3-7H,1-2H3/b6-4+
InChIKeyXGIHZUUVIHMRFM-GQCTYLIASA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-acetylperoxy-4-(3-chloro-3-oxoprop-1-enyl)phenyl] ethaneperoxoate
CID 174815842
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
CID 14578558
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
CID 139608671

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 10858041) is [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C(=O)Cl)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is XGIHZUUVIHMRFM-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11ClO4/c1-8(14)17-10-5-3-9(4-6-12(13)15)7-11(10)16-2/h3-7H,1-2H3/b6-4+.
What are the key properties of [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 254.67 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 10858041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).