3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid

C18H19FO4 — CID 83951379

IUPAC3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
SMILESCOc1cccc(CC(C(=O)O)c2ccc(C)c(F)c2)c1OC
InChIInChI=1S/C18H19FO4/c1-11-7-8-12(10-15(11)19)14(18(20)21)9-13-5-4-6-16(22-2)17(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,20,21)
InChIKeyBNJGVCXQFMXWRZ-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.56
Rot. Bonds6

About 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid

3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid (PubChem CID 83951379) has the molecular formula C18H19FO4 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
PubChem CID83951379
Molecular FormulaC18H19FO4
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
SMILESCOc1cccc(CC(C(=O)O)c2ccc(C)c(F)c2)c1OC
InChIInChI=1S/C18H19FO4/c1-11-7-8-12(10-15(11)19)14(18(20)21)9-13-5-4-6-16(22-2)17(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,20,21)
InChIKeyBNJGVCXQFMXWRZ-UHFFFAOYSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methylphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 112720099
3-(2,5-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83956145
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)propanoic acid
CID 83951389
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
2-(3-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)propanoic acid
CID 83950889
2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 20985305
2-(4-fluorophenyl)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 82160886
3-(5-fluoro-2-methylphenyl)-2-(3-fluorophenyl)propanoic acid
CID 105372523
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-(2-ethoxy-3-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951759
2-(3-hydroxyphenyl)-3-(2-methoxyphenyl)propanoic acid
CID 83951203

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid (CID 83951379) is 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid is COc1cccc(CC(C(=O)O)c2ccc(C)c(F)c2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid?
The InChIKey is BNJGVCXQFMXWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4/c1-11-7-8-12(10-15(11)19)14(18(20)21)9-13-5-4-6-16(22-2)17(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,20,21).
What are the key properties of 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid?
3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid has a molecular weight of 318.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 83951379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).