11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

C34H41F9O4S — CID 10283672

IUPAC11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESCCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H41F9O4S/c1-2-30(23-12-14-24(44)15-13-23)21-48-28-20-25(45)16-17-26(28)27(30)11-9-7-5-3-4-6-8-10-22(29(46)47)18-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h12-17,20,22,27,44-45H,2-11,18-19,21H2,1H3,(H,46,47)
InChIKeyHYIVWQMMNGIJLY-UHFFFAOYSA-N
MW716.75 g/mol
LogP11.10
Rot. Bonds18

About 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 10283672) has the molecular formula C34H41F9O4S and a molecular weight of 716.75 g/mol. Its IUPAC name is 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

Compound Name11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
PubChem CID10283672
Molecular FormulaC34H41F9O4S
Molecular Weight716.75 g/mol
Exact Mass716.26
IUPAC Name11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESCCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H41F9O4S/c1-2-30(23-12-14-24(44)15-13-23)21-48-28-20-25(45)16-17-26(28)27(30)11-9-7-5-3-4-6-8-10-22(29(46)47)18-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h12-17,20,22,27,44-45H,2-11,18-19,21H2,1H3,(H,46,47)
InChIKeyHYIVWQMMNGIJLY-UHFFFAOYSA-N
XLogP11.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The IUPAC name of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 10283672) is 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.
What is the SMILES notation for 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The canonical SMILES for 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is CCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The InChIKey is HYIVWQMMNGIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F9O4S/c1-2-30(23-12-14-24(44)15-13-23)21-48-28-20-25(45)16-17-26(28)27(30)11-9-7-5-3-4-6-8-10-22(29(46)47)18-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h12-17,20,22,27,44-45H,2-11,18-19,21H2,1H3,(H,46,47).
What are the key properties of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid has a molecular weight of 716.75 g/mol, XLogP of 11.10, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 10283672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).