methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate

C13H17FO4 — CID 58147667

IUPACmethyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(OC)c(OC)c1F
InChIInChI=1S/C13H17FO4/c1-16-10-8-7-9(12(14)13(10)18-3)5-4-6-11(15)17-2/h7-8H,4-6H2,1-3H3
InChIKeyOKUBXEHHWFYUCS-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate

methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate (PubChem CID 58147667) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
PubChem CID58147667
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(OC)c(OC)c1F
InChIInChI=1S/C13H17FO4/c1-16-10-8-7-9(12(14)13(10)18-3)5-4-6-11(15)17-2/h7-8H,4-6H2,1-3H3
InChIKeyOKUBXEHHWFYUCS-UHFFFAOYSA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3,4-dimethoxy-2-methylphenyl)butanoate
CID 15428438
methyl 4-(4-methoxy-2,3-dimethylphenyl)butanoate
CID 98784005
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
1-(2-fluoro-3,4-dimethoxyphenyl)propan-2-ol
CID 117305462
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
methyl 4-(2,5-dimethoxy-3-methylphenyl)butanoate
CID 125042081
3-fluoro-1,2-dimethoxy-4-prop-2-enylbenzene
CID 13487722
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate?
The IUPAC name of methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate (CID 58147667) is methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate?
The canonical SMILES for methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate is COC(=O)CCCc1ccc(OC)c(OC)c1F.
What is the InChIKey of methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate?
The InChIKey is OKUBXEHHWFYUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-16-10-8-7-9(12(14)13(10)18-3)5-4-6-11(15)17-2/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate?
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate has a molecular weight of 256.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 58147667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).