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

C35H43F9O5 — CID 10122943

IUPAC11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESCCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H43F9O5/c1-2-19-31(24-12-14-25(45)15-13-24)22-49-29-21-26(46)16-17-27(29)28(31)11-9-7-5-3-4-6-8-10-23(30(47)48)18-20-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-17,21,23,28,45-46H,2-11,18-20,22H2,1H3,(H,47,48)
InChIKeyKALQZTVCVWENAW-UHFFFAOYSA-N
MW714.71 g/mol
LogP10.77
Rot. Bonds19

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

11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 10122943) has the molecular formula C35H43F9O5 and a molecular weight of 714.71 g/mol. Its IUPAC name is 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

Compound Name11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
PubChem CID10122943
Molecular FormulaC35H43F9O5
Molecular Weight714.71 g/mol
Exact Mass714.30
IUPAC Name11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESCCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C35H43F9O5/c1-2-19-31(24-12-14-25(45)15-13-24)22-49-29-21-26(46)16-17-27(29)28(31)11-9-7-5-3-4-6-8-10-23(30(47)48)18-20-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-17,21,23,28,45-46H,2-11,18-20,22H2,1H3,(H,47,48)
InChIKeyKALQZTVCVWENAW-UHFFFAOYSA-N
XLogP10.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 510.77
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'}

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

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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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The IUPAC name of 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 10122943) is 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.
What is the SMILES notation for 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The canonical SMILES for 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is CCCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCC(CCC(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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The InChIKey is KALQZTVCVWENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F9O5/c1-2-19-31(24-12-14-25(45)15-13-24)22-49-29-21-26(46)16-17-27(29)28(31)11-9-7-5-3-4-6-8-10-23(30(47)48)18-20-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-17,21,23,28,45-46H,2-11,18-20,22H2,1H3,(H,47,48).
What are the key properties of 11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
11-[7-hydroxy-3-(4-hydroxyphenyl)-3-propyl-2,4-dihydrochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid has a molecular weight of 714.71 g/mol, XLogP of 10.77, 19 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 10122943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).