ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate

C13H16O5 — CID 91657232

IUPACethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C13H16O5/c1-4-17-11-8-9(6-7-10(11)16-3)12(14)13(15)18-5-2/h6-8H,4-5H2,1-3H3
InChIKeyHOHWDBYXCMANOR-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.84
Rot. Bonds6

About ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate

ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate (PubChem CID 91657232) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
PubChem CID91657232
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C13H16O5/c1-4-17-11-8-9(6-7-10(11)16-3)12(14)13(15)18-5-2/h6-8H,4-5H2,1-3H3
InChIKeyHOHWDBYXCMANOR-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate 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

1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-2-oxoacetate
CID 117473286
3-ethoxy-4-methoxybenzoate
CID 7020473
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate (CID 91657232) is ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OC)c(OCC)c1.
What is the InChIKey of ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate?
The InChIKey is HOHWDBYXCMANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-17-11-8-9(6-7-10(11)16-3)12(14)13(15)18-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate?
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate has a molecular weight of 252.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 91657232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).