methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate

C12H12F2O4 — CID 171935532

IUPACmethyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cc(F)cc(F)c1)OC
InChIInChI=1S/C12H12F2O4/c1-17-11(12(16)18-2)6-10(15)7-3-8(13)5-9(14)4-7/h3-5,11H,6H2,1-2H3
InChIKeyQWWFHTALHFZDHL-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.73
Rot. Bonds5

About methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate

methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate (PubChem CID 171935532) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate
PubChem CID171935532
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Namemethyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cc(F)cc(F)c1)OC
InChIInChI=1S/C12H12F2O4/c1-17-11(12(16)18-2)6-10(15)7-3-8(13)5-9(14)4-7/h3-5,11H,6H2,1-2H3
InChIKeyQWWFHTALHFZDHL-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464
2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
4-(3,5-dichloro-4-methylphenyl)-2-methoxy-4-oxobutanoic acid
CID 13420313
methyl 3,5-difluorobenzoate
CID 2775360
methyl 2-chloro-3-[(3,5-difluorobenzoyl)amino]propanoate
CID 103492785
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)propan-1-one
CID 116608885
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
methyl 2-(3,5-difluorophenyl)-2-fluoroacetate
CID 22312713

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate?
The IUPAC name of methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate (CID 171935532) is methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate is COC(=O)C(CC(=O)c1cc(F)cc(F)c1)OC.
What is the InChIKey of methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate?
The InChIKey is QWWFHTALHFZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-17-11(12(16)18-2)6-10(15)7-3-8(13)5-9(14)4-7/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate?
methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate has a molecular weight of 258.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluorophenyl)-2-methoxy-4-oxobutanoate is sourced from PubChem (CID 171935532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).