3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol

C47H54F4O5S — CID 123752114

IUPAC3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(C2=C(c3ccc(C(C)(O)C(C)C)cc3)C(C(F)(F)F)C(c3ccc(C(C)(C)O)c(F)c3)=CC2c2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C47H54F4O5S/c1-10-46(54,11-2)35-21-14-31(15-22-35)41-37(30-16-23-36(24-17-30)57(55,56)29(5)6)27-38(33-18-25-39(40(48)26-33)44(7,8)52)43(47(49,50)51)42(41)32-12-19-34(20-13-32)45(9,53)28(3)4/h12-29,37,43,52-54H,10-11H2,1-9H3
InChIKeyDKBFGVFGUKSGSA-UHFFFAOYSA-N
MW807.00 g/mol
LogP11.08
Rot. Bonds12

About 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol

3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol (PubChem CID 123752114) has the molecular formula C47H54F4O5S and a molecular weight of 807.00 g/mol. Its IUPAC name is 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol
PubChem CID123752114
Molecular FormulaC47H54F4O5S
Molecular Weight807.00 g/mol
Exact Mass806.36
IUPAC Name3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(C2=C(c3ccc(C(C)(O)C(C)C)cc3)C(C(F)(F)F)C(c3ccc(C(C)(C)O)c(F)c3)=CC2c2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C47H54F4O5S/c1-10-46(54,11-2)35-21-14-31(15-22-35)41-37(30-16-23-36(24-17-30)57(55,56)29(5)6)27-38(33-18-25-39(40(48)26-33)44(7,8)52)43(47(49,50)51)42(41)32-12-19-34(20-13-32)45(9,53)28(3)4/h12-29,37,43,52-54H,10-11H2,1-9H3
InChIKeyDKBFGVFGUKSGSA-UHFFFAOYSA-N
XLogP11.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
1,1,1-Trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
CID 52946155
US9771320, Example 128
CID 118220705
US9771320, Example 130
CID 118220712
US9771320, Example 131
CID 118220759
2-(Benzenesulfonyl)-2-fluoro-1,1-diphenylethanol
CID 13460269
(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
CID 102474227
2-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 134849149

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol?
The IUPAC name of 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol (CID 123752114) is 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol is CCC(O)(CC)c1ccc(C2=C(c3ccc(C(C)(O)C(C)C)cc3)C(C(F)(F)F)C(c3ccc(C(C)(C)O)c(F)c3)=CC2c2ccc(S(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol?
The InChIKey is DKBFGVFGUKSGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F4O5S/c1-10-46(54,11-2)35-21-14-31(15-22-35)41-37(30-16-23-36(24-17-30)57(55,56)29(5)6)27-38(33-18-25-39(40(48)26-33)44(7,8)52)43(47(49,50)51)42(41)32-12-19-34(20-13-32)45(9,53)28(3)4/h12-29,37,43,52-54H,10-11H2,1-9H3.
What are the key properties of 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol?
3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol has a molecular weight of 807.00 g/mol, XLogP of 11.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(2-hydroxy-3-methylbutan-2-yl)phenyl]-6-(4-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexa-1,4-dien-1-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 123752114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).