9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

C36H41F5O6 — CID 59109868

About 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (PubChem CID 59109868) has the molecular formula C36H41F5O6 and a molecular weight of 664.71 g/mol. Its IUPAC name is 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.

Molecular Properties

• Compound Name: 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
• PubChem CID: 59109868
• Molecular Formula: C36H41F5O6
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.28
• IUPAC Name: 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
• SMILES: C[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1c1ccc(OCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C36H41F5O6/c1-34(26-12-14-27(42)15-13-26)23-47-31-22-28(43)16-19-30(31)32(34)24-10-17-29(18-11-24)46-21-6-4-2-3-5-8-25(33(44)45)9-7-20-35(37,38)36(39,40)41/h10-19,22,25,32,42-43H,2-9,20-21,23H2,1H3,(H,44,45)/t25?,32-,34-/m1/s1
• InChIKey: WPCOOTPXEIQUTJ-RFKMKTKASA-N
• XLogP: 9.37
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?

The IUPAC name of 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (CID 59109868) is 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.

What is the SMILES notation for 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?

The canonical SMILES for 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is C[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1c1ccc(OCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.

What is the InChIKey of 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?

The InChIKey is WPCOOTPXEIQUTJ-RFKMKTKASA-N. The full InChI is InChI=1S/C36H41F5O6/c1-34(26-12-14-27(42)15-13-26)23-47-31-22-28(43)16-19-30(31)32(34)24-10-17-29(18-11-24)46-21-6-4-2-3-5-8-25(33(44)45)9-7-20-35(37,38)36(39,40)41/h10-19,22,25,32,42-43H,2-9,20-21,23H2,1H3,(H,44,45)/t25?,32-,34-/m1/s1.

What are the key properties of 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?

9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid has a molecular weight of 664.71 g/mol, XLogP of 9.37, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is sourced from PubChem (CID 59109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).