8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid

C35H39F5O5S — CID 22033264

IUPAC8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C35H39F5O5S/c1-33(25-11-13-26(41)14-12-25)22-46-30-21-27(42)15-18-29(30)31(33)23-9-16-28(17-10-23)45-20-5-3-2-4-7-24(32(43)44)8-6-19-34(36,37)35(38,39)40/h9-18,21,24,31,41-42H,2-8,19-20,22H2,1H3,(H,43,44)
InChIKeyHCCGFCTXGMTJSB-UHFFFAOYSA-N
MW666.75 g/mol
LogP9.69
Rot. Bonds15

About 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid

8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid (PubChem CID 22033264) has the molecular formula C35H39F5O5S and a molecular weight of 666.75 g/mol. Its IUPAC name is 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid.

Molecular Properties

Compound Name8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
PubChem CID22033264
Molecular FormulaC35H39F5O5S
Molecular Weight666.75 g/mol
Exact Mass666.24
IUPAC Name8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C35H39F5O5S/c1-33(25-11-13-26(41)14-12-25)22-46-30-21-27(42)15-18-29(30)31(33)23-9-16-28(17-10-23)45-20-5-3-2-4-7-24(32(43)44)8-6-19-34(36,37)35(38,39)40/h9-18,21,24,31,41-42H,2-8,19-20,22H2,1H3,(H,43,44)
InChIKeyHCCGFCTXGMTJSB-UHFFFAOYSA-N
XLogP9.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The IUPAC name of 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid (CID 22033264) is 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid.
What is the SMILES notation for 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The canonical SMILES for 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The InChIKey is HCCGFCTXGMTJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F5O5S/c1-33(25-11-13-26(41)14-12-25)22-46-30-21-27(42)15-18-29(30)31(33)23-9-16-28(17-10-23)45-20-5-3-2-4-7-24(32(43)44)8-6-19-34(36,37)35(38,39)40/h9-18,21,24,31,41-42H,2-8,19-20,22H2,1H3,(H,43,44).
What are the key properties of 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid has a molecular weight of 666.75 g/mol, XLogP of 9.69, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid is sourced from PubChem (CID 22033264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).