ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate

C14H18O5 — CID 45156317

IUPACethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ccc(OC)cc1OC
InChIInChI=1S/C14H18O5/c1-4-19-14(16)8-11(15)7-10-5-6-12(17-2)9-13(10)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyISGHPURLYKEJDC-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.77
Rot. Bonds7

About ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate

ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate (PubChem CID 45156317) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
PubChem CID45156317
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ccc(OC)cc1OC
InChIInChI=1S/C14H18O5/c1-4-19-14(16)8-11(15)7-10-5-6-12(17-2)9-13(10)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyISGHPURLYKEJDC-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
CID 83969770
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
ethyl 2-[2-(2,5-dimethoxyphenyl)ethylamino]acetate
CID 115257468
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
(2,4-dimethoxyphenyl)methylurea
CID 53362457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate (CID 45156317) is ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate?
The InChIKey is ISGHPURLYKEJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-19-14(16)8-11(15)7-10-5-6-12(17-2)9-13(10)18-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate?
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate has a molecular weight of 266.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 45156317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).