4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C24H23FO3S — CID 118326562

IUPAC4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)s2)cc1
InChIInChI=1S/C24H23FO3S/c25-19-8-11-21(23-13-12-22(29-23)17-6-7-17)18(14-19)15-28-20-9-4-16(5-10-20)2-1-3-24(26)27/h4-5,8-14,17H,1-3,6-7,15H2,(H,26,27)
InChIKeyDAKCJNJYMYHPPD-UHFFFAOYSA-N
MW410.51 g/mol
LogP6.42
Rot. Bonds9

About 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326562) has the molecular formula C24H23FO3S and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326562
Molecular FormulaC24H23FO3S
Molecular Weight410.51 g/mol
Exact Mass410.14
IUPAC Name4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)s2)cc1
InChIInChI=1S/C24H23FO3S/c25-19-8-11-21(23-13-12-22(29-23)17-6-7-17)18(14-19)15-28-20-9-4-16(5-10-20)2-1-3-24(26)27/h4-5,8-14,17H,1-3,6-7,15H2,(H,26,27)
InChIKeyDAKCJNJYMYHPPD-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571
4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
CID 118326504
ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326518
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326546
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208829
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326562) is 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)s2)cc1.
What is the InChIKey of 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is DAKCJNJYMYHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3S/c25-19-8-11-21(23-13-12-22(29-23)17-6-7-17)18(14-19)15-28-20-9-4-16(5-10-20)2-1-3-24(26)27/h4-5,8-14,17H,1-3,6-7,15H2,(H,26,27).
What are the key properties of 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 410.51 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).