4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid

C13H17FO5 — CID 79366258

IUPAC4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
SMILESCOc1ccc(CC(C)(O)C(F)C(=O)O)cc1OC
InChIInChI=1S/C13H17FO5/c1-13(17,11(14)12(15)16)7-8-4-5-9(18-2)10(6-8)19-3/h4-6,11,17H,7H2,1-3H3,(H,15,16)
InChIKeyQHLPRTZAGOEKOM-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.42
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid

4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid (PubChem CID 79366258) has the molecular formula C13H17FO5 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
PubChem CID79366258
Molecular FormulaC13H17FO5
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
SMILESCOc1ccc(CC(C)(O)C(F)C(=O)O)cc1OC
InChIInChI=1S/C13H17FO5/c1-13(17,11(14)12(15)16)7-8-4-5-9(18-2)10(6-8)19-3/h4-6,11,17H,7H2,1-3H3,(H,15,16)
InChIKeyQHLPRTZAGOEKOM-UHFFFAOYSA-N
XLogP1.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
CID 107140181
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid (CID 79366258) is 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid is COc1ccc(CC(C)(O)C(F)C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid?
The InChIKey is QHLPRTZAGOEKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5/c1-13(17,11(14)12(15)16)7-8-4-5-9(18-2)10(6-8)19-3/h4-6,11,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid?
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid has a molecular weight of 272.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 79366258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).