diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate

C18H22O8 — CID 102337359

IUPACdiethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C18H22O8/c1-6-25-17(20)12(18(21)26-7-2)10-13(19)11-8-14(22-3)16(24-5)15(9-11)23-4/h8-10H,6-7H2,1-5H3
InChIKeyNGUFMUSYPXCBTP-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.95
Rot. Bonds9

About diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate

diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate (PubChem CID 102337359) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
PubChem CID102337359
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Namediethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C18H22O8/c1-6-25-17(20)12(18(21)26-7-2)10-13(19)11-8-14(22-3)16(24-5)15(9-11)23-4/h8-10H,6-7H2,1-5H3
InChIKeyNGUFMUSYPXCBTP-UHFFFAOYSA-N
XLogP1.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate 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

diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
CID 131885797
CID 131885797
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl (E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enoate
CID 10567984

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate (CID 102337359) is diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate is CCOC(=O)C(=CC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate?
The InChIKey is NGUFMUSYPXCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-6-25-17(20)12(18(21)26-7-2)10-13(19)11-8-14(22-3)16(24-5)15(9-11)23-4/h8-10H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate?
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate has a molecular weight of 366.37 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate is sourced from PubChem (CID 102337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).