2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid

C21H25FO3 — CID 83954603

IUPAC2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccccc1CC(C(=O)O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H25FO3/c1-3-4-7-12-25-20-9-6-5-8-17(20)13-18(21(23)24)16-11-10-15(2)19(22)14-16/h5-6,8-11,14,18H,3-4,7,12-13H2,1-2H3,(H,23,24)
InChIKeyLWYVKWJHMOFBEJ-UHFFFAOYSA-N
MW344.43 g/mol
LogP5.11
Rot. Bonds9

About 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid

2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid (PubChem CID 83954603) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
PubChem CID83954603
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccccc1CC(C(=O)O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H25FO3/c1-3-4-7-12-25-20-9-6-5-8-17(20)13-18(21(23)24)16-11-10-15(2)19(22)14-16/h5-6,8-11,14,18H,3-4,7,12-13H2,1-2H3,(H,23,24)
InChIKeyLWYVKWJHMOFBEJ-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-methylphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 112720099
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
3-(2,3-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83951379
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-(4-ethoxy-3-methylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 83950993
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
3-(2,5-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83956145
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid (CID 83954603) is 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid is CCCCCOc1ccccc1CC(C(=O)O)c1ccc(C)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid?
The InChIKey is LWYVKWJHMOFBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO3/c1-3-4-7-12-25-20-9-6-5-8-17(20)13-18(21(23)24)16-11-10-15(2)19(22)14-16/h5-6,8-11,14,18H,3-4,7,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid?
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid has a molecular weight of 344.43 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid is sourced from PubChem (CID 83954603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).