methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate

C13H15FO3 — CID 63644493

IUPACmethyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H15FO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3
InChIKeyUORTVBIGFSAHOL-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate

methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate (PubChem CID 63644493) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
PubChem CID63644493
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namemethyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H15FO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3
InChIKeyUORTVBIGFSAHOL-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
CID 137378003
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
methyl 2-[(3-fluoro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 54942287
methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
CID 88642220
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate (CID 63644493) is methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The InChIKey is UORTVBIGFSAHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate?
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate has a molecular weight of 238.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 63644493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).