ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate

C12H13FO4 — CID 117352671

IUPACethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(C)cc1F
InChIInChI=1S/C12H13FO4/c1-4-17-12(15)11(14)8-6-10(16-3)7(2)5-9(8)13/h5-6H,4H2,1-3H3
InChIKeyCMLMKTCRPUHAJQ-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate

ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate (PubChem CID 117352671) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
PubChem CID117352671
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(C)cc1F
InChIInChI=1S/C12H13FO4/c1-4-17-12(15)11(14)8-6-10(16-3)7(2)5-9(8)13/h5-6H,4H2,1-3H3
InChIKeyCMLMKTCRPUHAJQ-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
CID 117489496
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate (CID 117352671) is ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c(C)cc1F.
What is the InChIKey of ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate?
The InChIKey is CMLMKTCRPUHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-4-17-12(15)11(14)8-6-10(16-3)7(2)5-9(8)13/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate?
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate has a molecular weight of 240.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).