11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid

C35H47F5O5 — CID 10211567

IUPAC11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
SMILESCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H47F5O5/c1-2-33(26-16-18-27(41)19-17-26)24-45-31-23-28(42)20-21-29(31)30(33)15-11-7-5-3-4-6-9-13-25(32(43)44)14-10-8-12-22-34(36,37)35(38,39)40/h16-21,23,25,30,41-42H,2-15,22,24H2,1H3,(H,43,44)
InChIKeyXNHWIEMHYMEVNW-UHFFFAOYSA-N
MW642.75 g/mol
LogP10.28
Rot. Bonds19

About 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid

11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid (PubChem CID 10211567) has the molecular formula C35H47F5O5 and a molecular weight of 642.75 g/mol. Its IUPAC name is 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid.

Molecular Properties

Compound Name11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
PubChem CID10211567
Molecular FormulaC35H47F5O5
Molecular Weight642.75 g/mol
Exact Mass642.33
IUPAC Name11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
SMILESCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H47F5O5/c1-2-33(26-16-18-27(41)19-17-26)24-45-31-23-28(42)20-21-29(31)30(33)15-11-7-5-3-4-6-9-13-25(32(43)44)14-10-8-12-22-34(36,37)35(38,39)40/h16-21,23,25,30,41-42H,2-15,22,24H2,1H3,(H,43,44)
InChIKeyXNHWIEMHYMEVNW-UHFFFAOYSA-N
XLogP10.28
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 510.28
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-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?
The IUPAC name of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid (CID 10211567) is 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid.
What is the SMILES notation for 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?
The canonical SMILES for 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid is CCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?
The InChIKey is XNHWIEMHYMEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F5O5/c1-2-33(26-16-18-27(41)19-17-26)24-45-31-23-28(42)20-21-29(31)30(33)15-11-7-5-3-4-6-9-13-25(32(43)44)14-10-8-12-22-34(36,37)35(38,39)40/h16-21,23,25,30,41-42H,2-15,22,24H2,1H3,(H,43,44).
What are the key properties of 11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid?
11-[3-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-2,4-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid has a molecular weight of 642.75 g/mol, XLogP of 10.28, 19 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-dihydrochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid is sourced from PubChem (CID 10211567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).