10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid

C34H41F9O5 — CID 10146729

IUPAC10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
SMILESCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H41F9O5/c1-2-30(23-13-15-24(44)16-14-23)21-48-28-20-25(45)17-18-26(28)27(30)12-8-6-4-3-5-7-10-22(29(46)47)11-9-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h13-18,20,22,27,44-45H,2-12,19,21H2,1H3,(H,46,47)
InChIKeyVLHWQNBNWPXDBA-UHFFFAOYSA-N
MW700.68 g/mol
LogP10.38
Rot. Bonds18

About 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid

10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid (PubChem CID 10146729) has the molecular formula C34H41F9O5 and a molecular weight of 700.68 g/mol. Its IUPAC name is 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid.

Molecular Properties

Compound Name10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
PubChem CID10146729
Molecular FormulaC34H41F9O5
Molecular Weight700.68 g/mol
Exact Mass700.28
IUPAC Name10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
SMILESCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H41F9O5/c1-2-30(23-13-15-24(44)16-14-23)21-48-28-20-25(45)17-18-26(28)27(30)12-8-6-4-3-5-7-10-22(29(46)47)11-9-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h13-18,20,22,27,44-45H,2-12,19,21H2,1H3,(H,46,47)
InChIKeyVLHWQNBNWPXDBA-UHFFFAOYSA-N
XLogP10.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 510.38
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 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The IUPAC name of 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid (CID 10146729) is 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid.
What is the SMILES notation for 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The canonical SMILES for 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid is CCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
The InChIKey is VLHWQNBNWPXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F9O5/c1-2-30(23-13-15-24(44)16-14-23)21-48-28-20-25(45)17-18-26(28)27(30)12-8-6-4-3-5-7-10-22(29(46)47)11-9-19-31(35,36)32(37,38)33(39,40)34(41,42)43/h13-18,20,22,27,44-45H,2-12,19,21H2,1H3,(H,46,47).
What are the key properties of 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid?
10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid has a molecular weight of 700.68 g/mol, XLogP of 10.38, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid is sourced from PubChem (CID 10146729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).