2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid

C34H45F5O4S — CID 22033124

About 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid

2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid (PubChem CID 22033124) has the molecular formula C34H45F5O4S and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
• PubChem CID: 22033124
• Molecular Formula: C34H45F5O4S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.30
• IUPAC Name: 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
• SMILES: CCC(CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1)(CCCCC(F)(F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C34H45F5O4S/c1-3-32(30(42)43,20-10-11-21-33(35,36)34(37,38)39)19-9-7-5-4-6-8-12-28-27-18-17-26(41)22-29(27)44-23-31(28,2)24-13-15-25(40)16-14-24/h13-18,22,28,40-41H,3-12,19-21,23H2,1-2H3,(H,42,43)
• InChIKey: MAMVRTVCKDIKTK-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	10.60
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-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?

The IUPAC name of 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid (CID 22033124) is 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid.

What is the SMILES notation for 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?

The canonical SMILES for 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid is CCC(CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1)(CCCCC(F)(F)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?

The InChIKey is MAMVRTVCKDIKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F5O4S/c1-3-32(30(42)43,20-10-11-21-33(35,36)34(37,38)39)19-9-7-5-4-6-8-12-28-27-18-17-26(41)22-29(27)44-23-31(28,2)24-13-15-25(40)16-14-24/h13-18,22,28,40-41H,3-12,19-21,23H2,1-2H3,(H,42,43).

What are the key properties of 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?

2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid has a molecular weight of 644.79 g/mol, XLogP of 10.60, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid is sourced from PubChem (CID 22033124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).