ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate

C13H13NO5 — CID 117411928

IUPACethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C#N)c(OC)c(OC)c1
InChIInChI=1S/C13H13NO5/c1-4-19-13(16)11(15)8-5-9(7-14)12(18-3)10(6-8)17-2/h5-6H,4H2,1-3H3
InChIKeyHOEDHALOLIMAFM-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.32
Rot. Bonds5

About ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate

ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate (PubChem CID 117411928) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
PubChem CID117411928
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C#N)c(OC)c(OC)c1
InChIInChI=1S/C13H13NO5/c1-4-19-13(16)11(15)8-5-9(7-14)12(18-3)10(6-8)17-2/h5-6H,4H2,1-3H3
InChIKeyHOEDHALOLIMAFM-UHFFFAOYSA-N
XLogP1.32
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
3-methoxy-5-(4-oxobutanoyl)-2-propoxybenzonitrile
CID 23056705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate (CID 117411928) is ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C#N)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is HOEDHALOLIMAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-4-19-13(16)11(15)8-5-9(7-14)12(18-3)10(6-8)17-2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate?
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 263.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117411928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).