9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

C36H41F5O5S — CID 22033251

IUPAC9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C36H41F5O5S/c1-34(26-12-14-27(42)15-13-26)23-47-31-22-28(43)16-19-30(31)32(34)24-10-17-29(18-11-24)46-21-6-4-2-3-5-8-25(33(44)45)9-7-20-35(37,38)36(39,40)41/h10-19,22,25,32,42-43H,2-9,20-21,23H2,1H3,(H,44,45)
InChIKeyCFHJOTGPZGDHGO-UHFFFAOYSA-N
MW680.78 g/mol
LogP10.08
Rot. Bonds16

About 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (PubChem CID 22033251) has the molecular formula C36H41F5O5S and a molecular weight of 680.78 g/mol. Its IUPAC name is 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.

Molecular Properties

Compound Name9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
PubChem CID22033251
Molecular FormulaC36H41F5O5S
Molecular Weight680.78 g/mol
Exact Mass680.26
IUPAC Name9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C36H41F5O5S/c1-34(26-12-14-27(42)15-13-26)23-47-31-22-28(43)16-19-30(31)32(34)24-10-17-29(18-11-24)46-21-6-4-2-3-5-8-25(33(44)45)9-7-20-35(37,38)36(39,40)41/h10-19,22,25,32,42-43H,2-9,20-21,23H2,1H3,(H,44,45)
InChIKeyCFHJOTGPZGDHGO-UHFFFAOYSA-N
XLogP10.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 510.08
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 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The IUPAC name of 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (CID 22033251) is 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.
What is the SMILES notation for 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The canonical SMILES for 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The InChIKey is CFHJOTGPZGDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F5O5S/c1-34(26-12-14-27(42)15-13-26)23-47-31-22-28(43)16-19-30(31)32(34)24-10-17-29(18-11-24)46-21-6-4-2-3-5-8-25(33(44)45)9-7-20-35(37,38)36(39,40)41/h10-19,22,25,32,42-43H,2-9,20-21,23H2,1H3,(H,44,45).
What are the key properties of 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid has a molecular weight of 680.78 g/mol, XLogP of 10.08, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is sourced from PubChem (CID 22033251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).