ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate

C14H18O6 — CID 21243225

IUPACethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H18O6/c1-5-20-12(16)8-10(15)9-6-7-11(17-2)14(19-4)13(9)18-3/h6-7H,5,8H2,1-4H3
InChIKeyIEORXFCOYQQQQA-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.85
Rot. Bonds7

About ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate

ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 21243225) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID21243225
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nameethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H18O6/c1-5-20-12(16)8-10(15)9-6-7-11(17-2)14(19-4)13(9)18-3/h6-7H,5,8H2,1-4H3
InChIKeyIEORXFCOYQQQQA-UHFFFAOYSA-N
XLogP1.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate 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

ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate
CID 10020886
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate
CID 23657158
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
CID 143136874

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate (CID 21243225) is ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate is CCOC(=O)CC(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is IEORXFCOYQQQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-20-12(16)8-10(15)9-6-7-11(17-2)14(19-4)13(9)18-3/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate?
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 282.29 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 21243225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).