3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol

C30H36F5NO5S — CID 87902083

About 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol (PubChem CID 87902083) has the molecular formula C30H36F5NO5S and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol
• PubChem CID: 87902083
• Molecular Formula: C30H36F5NO5S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.22
• IUPAC Name: 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCC1COC(CCCCS(=O)CCCC(F)(F)C(F)(F)F)=N1
• InChI: InChI=1S/C30H36F5NO5S/c1-28(20-6-9-22(37)10-7-20)19-41-26-17-23(38)11-12-24(26)25(28)13-8-21-18-40-27(36-21)5-2-3-15-42(39)16-4-14-29(31,32)30(33,34)35/h6-7,9-12,17,21,25,37-38H,2-5,8,13-16,18-19H2,1H3
• InChIKey: STAJWUHBTMEJJS-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol?

The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol (CID 87902083) is 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol.

What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol?

The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCC1COC(CCCCS(=O)CCCC(F)(F)C(F)(F)F)=N1.

What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol?

The InChIKey is STAJWUHBTMEJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5NO5S/c1-28(20-6-9-22(37)10-7-20)19-41-26-17-23(38)11-12-24(26)25(28)13-8-21-18-40-27(36-21)5-2-3-15-42(39)16-4-14-29(31,32)30(33,34)35/h6-7,9-12,17,21,25,37-38H,2-5,8,13-16,18-19H2,1H3.

What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol?

3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol has a molecular weight of 617.68 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 87902083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).