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

C24H20F5O4S- — CID 22010349

IUPAC4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
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)/p-1
InChIKeyHHHUMFBKWUPKSV-UHFFFAOYSA-M
MW499.48 g/mol
LogP5.94
Rot. Bonds10

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

4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate (PubChem CID 22010349) has the molecular formula C24H20F5O4S- and a molecular weight of 499.48 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
PubChem CID22010349
Molecular FormulaC24H20F5O4S-
Molecular Weight499.48 g/mol
Exact Mass499.10
IUPAC Name4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
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)/p-1
InChIKeyHHHUMFBKWUPKSV-UHFFFAOYSA-M
XLogP5.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]butanoate?
The IUPAC name of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate (CID 22010349) is 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate.
What is the SMILES notation for 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate?
The canonical SMILES for 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate 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]butanoate?
The InChIKey is HHHUMFBKWUPKSV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate?
4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate has a molecular weight of 499.48 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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]butanoate is sourced from PubChem (CID 22010349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).