methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate

C11H10F2O4 — CID 175282660

IUPACmethyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(C(C)=O)c1F
InChIInChI=1S/C11H10F2O4/c1-5(14)8-9(13)6(11(15)17-3)4-7(12)10(8)16-2/h4H,1-3H3
InChIKeyJXSJYLHABMAYGI-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.96
Rot. Bonds3

About methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate

methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate (PubChem CID 175282660) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
PubChem CID175282660
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(C(C)=O)c1F
InChIInChI=1S/C11H10F2O4/c1-5(14)8-9(13)6(11(15)17-3)4-7(12)10(8)16-2/h4H,1-3H3
InChIKeyJXSJYLHABMAYGI-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)ethanone
CID 84668084
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
1-(3-fluoro-6-hydroxy-2-methoxyphenyl)ethanone
CID 14118953
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
1-(3-chloro-5-fluoro-2-hydroxy-4-methoxyphenyl)ethanone
CID 84786410
methyl 7-fluoro-6-methoxyquinoxaline-5-carboxylate
CID 59607978

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate?
The IUPAC name of methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate (CID 175282660) is methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate.
What is the SMILES notation for methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate?
The canonical SMILES for methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate is COC(=O)c1cc(F)c(OC)c(C(C)=O)c1F.
What is the InChIKey of methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate?
The InChIKey is JXSJYLHABMAYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c1-5(14)8-9(13)6(11(15)17-3)4-7(12)10(8)16-2/h4H,1-3H3.
What are the key properties of methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate?
methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate has a molecular weight of 244.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate is sourced from PubChem (CID 175282660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).