4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

C24H21F5O4S — CID 22010152

IUPAC4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C24H21F5O4S/c1-15-4-2-3-5-18(15)20(8-9-22(30)31)33-21-12-17(32-13-16-10-11-34-14-16)6-7-19(21)23(25,26)24(27,28)29/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,30,31)
InChIKeyHHHUMFBKWUPKSV-UHFFFAOYSA-N
MW500.49 g/mol
LogP7.27
Rot. Bonds10

About 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (PubChem CID 22010152) has the molecular formula C24H21F5O4S and a molecular weight of 500.49 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
PubChem CID22010152
Molecular FormulaC24H21F5O4S
Molecular Weight500.49 g/mol
Exact Mass500.11
IUPAC Name4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C24H21F5O4S/c1-15-4-2-3-5-18(15)20(8-9-22(30)31)33-21-12-17(32-13-16-10-11-34-14-16)6-7-19(21)23(25,26)24(27,28)29/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,30,31)
InChIKeyHHHUMFBKWUPKSV-UHFFFAOYSA-N
XLogP7.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (CID 22010152) is 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The InChIKey is HHHUMFBKWUPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5O4S/c1-15-4-2-3-5-18(15)20(8-9-22(30)31)33-21-12-17(32-13-16-10-11-34-14-16)6-7-19(21)23(25,26)24(27,28)29/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,30,31).
What are the key properties of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid has a molecular weight of 500.49 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 22010152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).