11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid

C36H45F9O5 — CID 10123024

IUPAC11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESCCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C36H45F9O5/c1-2-20-32(25-14-16-26(46)17-15-25)23-50-30-22-27(47)18-19-28(30)29(32)13-9-7-5-3-4-6-8-11-24(31(48)49)12-10-21-33(37,38)34(39,40)35(41,42)36(43,44)45/h14-19,22,24,29,46-47H,2-13,20-21,23H2,1H3,(H,48,49)
InChIKeyVGFQWVIVOXRQDM-UHFFFAOYSA-N
MW728.73 g/mol
LogP11.16
Rot. Bonds20

About 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid

11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (PubChem CID 10123024) has the molecular formula C36H45F9O5 and a molecular weight of 728.73 g/mol. Its IUPAC name is 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.

Molecular Properties

Compound Name11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
PubChem CID10123024
Molecular FormulaC36H45F9O5
Molecular Weight728.73 g/mol
Exact Mass728.31
IUPAC Name11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESCCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C36H45F9O5/c1-2-20-32(25-14-16-26(46)17-15-25)23-50-30-22-27(47)18-19-28(30)29(32)13-9-7-5-3-4-6-8-11-24(31(48)49)12-10-21-33(37,38)34(39,40)35(41,42)36(43,44)45/h14-19,22,24,29,46-47H,2-13,20-21,23H2,1H3,(H,48,49)
InChIKeyVGFQWVIVOXRQDM-UHFFFAOYSA-N
XLogP11.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.73
LogP ≤ 511.16
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-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The IUPAC name of 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (CID 10123024) is 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.
What is the SMILES notation for 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The canonical SMILES for 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is CCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The InChIKey is VGFQWVIVOXRQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F9O5/c1-2-20-32(25-14-16-26(46)17-15-25)23-50-30-22-27(47)18-19-28(30)29(32)13-9-7-5-3-4-6-8-11-24(31(48)49)12-10-21-33(37,38)34(39,40)35(41,42)36(43,44)45/h14-19,22,24,29,46-47H,2-13,20-21,23H2,1H3,(H,48,49).
What are the key properties of 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid has a molecular weight of 728.73 g/mol, XLogP of 11.16, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is sourced from PubChem (CID 10123024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).