3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C24H25FO3S — CID 85472863

IUPAC3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2cc(F)sc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H25FO3S/c1-4-17-5-7-19(8-6-17)20-13-23(25)29-22(20)14-28-21-11-9-18(10-12-24(26)27)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,26,27)
InChIKeyFOMYBSKJNHCSSC-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.33
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85472863) has the molecular formula C24H25FO3S and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85472863
Molecular FormulaC24H25FO3S
Molecular Weight412.53 g/mol
Exact Mass412.15
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2cc(F)sc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H25FO3S/c1-4-17-5-7-19(8-6-17)20-13-23(25)29-22(20)14-28-21-11-9-18(10-12-24(26)27)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,26,27)
InChIKeyFOMYBSKJNHCSSC-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85472863) is 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2cc(F)sc2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is FOMYBSKJNHCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3S/c1-4-17-5-7-19(8-6-17)20-13-23(25)29-22(20)14-28-21-11-9-18(10-12-24(26)27)15(2)16(21)3/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85472863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).