3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C36H46F7NO4S — CID 123398499

IUPAC3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESO=S(=O)(CCCCC1CCCN1CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)c(F)cc21)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C36H46F7NO4S/c37-31-16-15-26(23-33(31)45)28-14-7-10-25-22-34(46)32(38)24-30(25)29(28)13-3-1-2-5-18-44-19-8-12-27(44)11-4-6-20-49(47,48)21-9-17-35(39,40)36(41,42)43/h15-16,22-24,27,45-46H,1-14,17-21H2
InChIKeyWWADMMBQQLAHBJ-UHFFFAOYSA-N
MW721.82 g/mol
LogP9.60
Rot. Bonds17

About 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 123398499) has the molecular formula C36H46F7NO4S and a molecular weight of 721.82 g/mol. Its IUPAC name is 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID123398499
Molecular FormulaC36H46F7NO4S
Molecular Weight721.82 g/mol
Exact Mass721.30
IUPAC Name3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESO=S(=O)(CCCCC1CCCN1CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)c(F)cc21)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C36H46F7NO4S/c37-31-16-15-26(23-33(31)45)28-14-7-10-25-22-34(46)32(38)24-30(25)29(28)13-3-1-2-5-18-44-19-8-12-27(44)11-4-6-20-49(47,48)21-9-17-35(39,40)36(41,42)43/h15-16,22-24,27,45-46H,1-14,17-21H2
InChIKeyWWADMMBQQLAHBJ-UHFFFAOYSA-N
XLogP9.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 123398499) is 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCCC1CCCN1CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)c(F)cc21)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is WWADMMBQQLAHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F7NO4S/c37-31-16-15-26(23-33(31)45)28-14-7-10-25-22-34(46)32(38)24-30(25)29(28)13-3-1-2-5-18-44-19-8-12-27(44)11-4-6-20-49(47,48)21-9-17-35(39,40)36(41,42)43/h15-16,22-24,27,45-46H,1-14,17-21H2.
What are the key properties of 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 721.82 g/mol, XLogP of 9.60, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(4-fluoro-3-hydroxyphenyl)-5-[6-[2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 123398499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).