3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol

C30H39F5O3S — CID 15481762

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H39F5O3S/c1-28(22-11-13-23(36)14-12-22)21-38-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-39-19-9-17-29(31,32)30(33,34)35/h11-16,20,26,36-37H,2-10,17-19,21H2,1H3
InChIKeyQEVKLFFCUJYDEM-UHFFFAOYSA-N
MW574.70 g/mol
LogP9.36
Rot. Bonds15

About 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (PubChem CID 15481762) has the molecular formula C30H39F5O3S and a molecular weight of 574.70 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
PubChem CID15481762
Molecular FormulaC30H39F5O3S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H39F5O3S/c1-28(22-11-13-23(36)14-12-22)21-38-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-39-19-9-17-29(31,32)30(33,34)35/h11-16,20,26,36-37H,2-10,17-19,21H2,1H3
InChIKeyQEVKLFFCUJYDEM-UHFFFAOYSA-N
XLogP9.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 59.36
H-Bond Donors ≤ 52
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 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (CID 15481762) is 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The InChIKey is QEVKLFFCUJYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F5O3S/c1-28(22-11-13-23(36)14-12-22)21-38-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-39-19-9-17-29(31,32)30(33,34)35/h11-16,20,26,36-37H,2-10,17-19,21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol has a molecular weight of 574.70 g/mol, XLogP of 9.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 15481762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).