[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate

C15H16O4 — CID 3804002

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(=O)c1cccc(OC)c1
InChIInChI=1S/C15H16O4/c1-3-4-5-9-15(17)19-11-14(16)12-7-6-8-13(10-12)18-2/h3-10H,11H2,1-2H3
InChIKeyXIUJSNTXEPQAQW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.55
Rot. Bonds6

About [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate

[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate (PubChem CID 3804002) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
PubChem CID3804002
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(=O)c1cccc(OC)c1
InChIInChI=1S/C15H16O4/c1-3-4-5-9-15(17)19-11-14(16)12-7-6-8-13(10-12)18-2/h3-10H,11H2,1-2H3
InChIKeyXIUJSNTXEPQAQW-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
CID 4239385
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525234
[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779040
[2-(3-methoxyphenyl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 4271424
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654022
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508134

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate (CID 3804002) is [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate is CC=CC=CC(=O)OCC(=O)c1cccc(OC)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate?
The InChIKey is XIUJSNTXEPQAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-4-5-9-15(17)19-11-14(16)12-7-6-8-13(10-12)18-2/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate?
[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate has a molecular weight of 260.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate is sourced from PubChem (CID 3804002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).