ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate

C12H12F2O4 — CID 117398681

IUPACethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)c(C(F)F)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-12(17)10(16)7-4-6(2)9(15)8(5-7)11(13)14/h4-5,11,15H,3H2,1-2H3
InChIKeyKVIHVDOJXCTLHZ-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate

ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate (PubChem CID 117398681) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
PubChem CID117398681
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)c(C(F)F)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-12(17)10(16)7-4-6(2)9(15)8(5-7)11(13)14/h4-5,11,15H,3H2,1-2H3
InChIKeyKVIHVDOJXCTLHZ-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
2-(difluoromethyl)-6-methylbenzene-1,4-diol
CID 84654821
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate (CID 117398681) is ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)c(O)c(C(F)F)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate?
The InChIKey is KVIHVDOJXCTLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-18-12(17)10(16)7-4-6(2)9(15)8(5-7)11(13)14/h4-5,11,15H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate?
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate has a molecular weight of 258.22 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate is sourced from PubChem (CID 117398681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).