4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid

C24H23FO3S — CID 123340790

IUPAC4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCSc1ccc(-c2cccc(F)c2COc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C24H23FO3S/c1-29-20-14-10-18(11-15-20)21-5-3-6-23(25)22(21)16-28-19-12-8-17(9-13-19)4-2-7-24(26)27/h3,5-6,8-15H,2,4,7,16H2,1H3,(H,26,27)
InChIKeyMICKMFDBZWZEBV-UHFFFAOYSA-N
MW410.51 g/mol
LogP6.20
Rot. Bonds9

About 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 123340790) has the molecular formula C24H23FO3S and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID123340790
Molecular FormulaC24H23FO3S
Molecular Weight410.51 g/mol
Exact Mass410.14
IUPAC Name4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCSc1ccc(-c2cccc(F)c2COc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C24H23FO3S/c1-29-20-14-10-18(11-15-20)21-5-3-6-23(25)22(21)16-28-19-12-8-17(9-13-19)4-2-7-24(26)27/h3,5-6,8-15H,2,4,7,16H2,1H3,(H,26,27)
InChIKeyMICKMFDBZWZEBV-UHFFFAOYSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
CID 90017804
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate
CID 23570235
6-[4-(2-fluorophenyl)phenyl]-1-(4-methoxyphenyl)hexan-3-one
CID 161222823
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
4-[4-[[2-(2-methylphenyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
CID 118679788
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid (CID 123340790) is 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid is CSc1ccc(-c2cccc(F)c2COc2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is MICKMFDBZWZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3S/c1-29-20-14-10-18(11-15-20)21-5-3-6-23(25)22(21)16-28-19-12-8-17(9-13-19)4-2-7-24(26)27/h3,5-6,8-15H,2,4,7,16H2,1H3,(H,26,27).
What are the key properties of 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 410.51 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 123340790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).