[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate

C13H11ClO5 — CID 19793819

IUPAC[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Cl)cc(OC(C)=O)c1
InChIInChI=1S/C13H11ClO5/c1-8(15)18-11-5-10(3-4-13(14)17)6-12(7-11)19-9(2)16/h3-7H,1-2H3/b4-3+
InChIKeyDRKAGAVTOCTINP-ONEGZZNKSA-N
MW282.68 g/mol
LogP2.32
Rot. Bonds4

About [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate

[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 19793819) has the molecular formula C13H11ClO5 and a molecular weight of 282.68 g/mol. Its IUPAC name is [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID19793819
Molecular FormulaC13H11ClO5
Molecular Weight282.68 g/mol
Exact Mass282.03
IUPAC Name[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Cl)cc(OC(C)=O)c1
InChIInChI=1S/C13H11ClO5/c1-8(15)18-11-5-10(3-4-13(14)17)6-12(7-11)19-9(2)16/h3-7H,1-2H3/b4-3+
InChIKeyDRKAGAVTOCTINP-ONEGZZNKSA-N
XLogP2.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate (CID 19793819) is [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1cc(/C=C/C(=O)Cl)cc(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is DRKAGAVTOCTINP-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11ClO5/c1-8(15)18-11-5-10(3-4-13(14)17)6-12(7-11)19-9(2)16/h3-7H,1-2H3/b4-3+.
What are the key properties of [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate?
[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 282.68 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 19793819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).