2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid

C35H47F5O5 — CID 22033114

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

2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid (PubChem CID 22033114) has the molecular formula C35H47F5O5 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
• PubChem CID: 22033114
• Molecular Formula: C35H47F5O5
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.33
• IUPAC Name: 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
• SMILES: CCC(CCCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1)(CCCCC(F)(F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C35H47F5O5/c1-3-33(31(43)44,21-11-12-22-34(36,37)35(38,39)40)20-10-8-6-4-5-7-9-13-29-28-19-18-27(42)23-30(28)45-24-32(29,2)25-14-16-26(41)17-15-25/h14-19,23,29,41-42H,3-13,20-22,24H2,1-2H3,(H,43,44)
• InChIKey: NMZUBEPXCOPSBM-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?

The IUPAC name of 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid (CID 22033114) is 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid.

What is the SMILES notation for 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?

The canonical SMILES for 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid is CCC(CCCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1)(CCCCC(F)(F)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?

The InChIKey is NMZUBEPXCOPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F5O5/c1-3-33(31(43)44,21-11-12-22-34(36,37)35(38,39)40)20-10-8-6-4-5-7-9-13-29-28-19-18-27(42)23-30(28)45-24-32(29,2)25-14-16-26(41)17-15-25/h14-19,23,29,41-42H,3-13,20-22,24H2,1-2H3,(H,43,44).

What are the key properties of 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?

2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid has a molecular weight of 642.75 g/mol, XLogP of 10.28, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid is sourced from PubChem (CID 22033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).