10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid

C31H39F5O5S — CID 22033439

IUPAC10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H39F5O5S/c1-29(21-11-13-22(37)14-12-21)20-41-26-19-23(38)15-16-24(26)25(29)9-6-4-2-3-5-7-10-27(28(39)40)42-18-8-17-30(32,33)31(34,35)36/h11-16,19,25,27,37-38H,2-10,17-18,20H2,1H3,(H,39,40)
InChIKeyCOEIKFMOMXVTTH-UHFFFAOYSA-N
MW618.71 g/mol
LogP8.82
Rot. Bonds16

About 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid (PubChem CID 22033439) has the molecular formula C31H39F5O5S and a molecular weight of 618.71 g/mol. Its IUPAC name is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid.

Molecular Properties

Compound Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid
PubChem CID22033439
Molecular FormulaC31H39F5O5S
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H39F5O5S/c1-29(21-11-13-22(37)14-12-21)20-41-26-19-23(38)15-16-24(26)25(29)9-6-4-2-3-5-7-10-27(28(39)40)42-18-8-17-30(32,33)31(34,35)36/h11-16,19,25,27,37-38H,2-10,17-18,20H2,1H3,(H,39,40)
InChIKeyCOEIKFMOMXVTTH-UHFFFAOYSA-N
XLogP8.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 58.82
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 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid?
The IUPAC name of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid (CID 22033439) is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid.
What is the SMILES notation for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid?
The canonical SMILES for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid?
The InChIKey is COEIKFMOMXVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5O5S/c1-29(21-11-13-22(37)14-12-21)20-41-26-19-23(38)15-16-24(26)25(29)9-6-4-2-3-5-7-10-27(28(39)40)42-18-8-17-30(32,33)31(34,35)36/h11-16,19,25,27,37-38H,2-10,17-18,20H2,1H3,(H,39,40).
What are the key properties of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid?
10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid has a molecular weight of 618.71 g/mol, XLogP of 8.82, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid is sourced from PubChem (CID 22033439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).