3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid

C12H14F2O4 — CID 117404338

IUPAC3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C12H14F2O4/c1-6(12(15)16)4-7-5-8(17-2)10(14)11(18-3)9(7)13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyHHTJCRBKYFGMJL-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.25
Rot. Bonds5

About 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid

3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 117404338) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID117404338
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C12H14F2O4/c1-6(12(15)16)4-7-5-8(17-2)10(14)11(18-3)9(7)13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyHHTJCRBKYFGMJL-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-2-methylpropanoic acid
CID 117424223

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid (CID 117404338) is 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid is COc1cc(CC(C)C(=O)O)c(F)c(OC)c1F.
What is the InChIKey of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is HHTJCRBKYFGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c1-6(12(15)16)4-7-5-8(17-2)10(14)11(18-3)9(7)13/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid?
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 260.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117404338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).