2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol

C37H26F6N2O2S2 — CID 102524611

IUPAC2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol
SMILESCc1sc(/C=C/c2ccc3cccc(O)c3n2)cc1C1=C(c2cc(CCc3ccc4cccc(O)c4n3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C37H26F6N2O2S2/c1-19-27(17-25(48-19)15-13-23-11-9-21-5-3-7-29(46)33(21)44-23)31-32(36(40,41)37(42,43)35(31,38)39)28-18-26(49-20(28)2)16-14-24-12-10-22-6-4-8-30(47)34(22)45-24/h3-13,15,17-18,46-47H,14,16H2,1-2H3/b15-13+
InChIKeyYFMYZJKYCFUHEK-FYWRMAATSA-N
MW708.75 g/mol
LogP10.72
Rot. Bonds7

About 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol

2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol (PubChem CID 102524611) has the molecular formula C37H26F6N2O2S2 and a molecular weight of 708.75 g/mol. Its IUPAC name is 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol.

Molecular Properties

Compound Name2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol
PubChem CID102524611
Molecular FormulaC37H26F6N2O2S2
Molecular Weight708.75 g/mol
Exact Mass708.13
IUPAC Name2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol
SMILESCc1sc(/C=C/c2ccc3cccc(O)c3n2)cc1C1=C(c2cc(CCc3ccc4cccc(O)c4n3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C37H26F6N2O2S2/c1-19-27(17-25(48-19)15-13-23-11-9-21-5-3-7-29(46)33(21)44-23)31-32(36(40,41)37(42,43)35(31,38)39)28-18-26(49-20(28)2)16-14-24-12-10-22-6-4-8-30(47)34(22)45-24/h3-13,15,17-18,46-47H,14,16H2,1-2H3/b15-13+
InChIKeyYFMYZJKYCFUHEK-FYWRMAATSA-N
XLogP10.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol with MolForge

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Related Compounds

2,2'-Disulfanediyldiquinolin-8-ol
CID 276707
2-[(1E)-2-(5-methyl(2-thienyl))vinyl]quinolin-8-ol
CID 6213405
2-[2-(3-Methyl-2-thienyl)vinyl]-8-quinolinol
CID 5730206
2-[2-(2-Thienyl)vinyl]-8-quinolinol
CID 5738419
2,2'-(Ethane-1,2-diyl)di(quinolin-8-ol)
CID 15456008
2-Thienyl-8-hydroxy-quinoline
CID 54347575
CID 139073966
CID 139073966
2-[Difluoro-(8-hydroxyquinolin-2-yl)methyl]quinolin-8-ol
CID 16041313
2-[Difluoro(quinolin-2-yl)methyl]quinolin-8-ol
CID 68188383
2-[1,1-Difluoro-2-(2-hydroxyphenyl)iminobutyl]quinolin-8-ol
CID 88966986
2-(1,3-Benzothiazol-2-yl)-6-fluoroquinolin-8-ol
CID 136365931
2-fluoro-6H-thiochromeno[4,3-b]quinolin-11-ol
CID 141238824

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol?
The IUPAC name of 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol (CID 102524611) is 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol.
What is the SMILES notation for 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol?
The canonical SMILES for 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol is Cc1sc(/C=C/c2ccc3cccc(O)c3n2)cc1C1=C(c2cc(CCc3ccc4cccc(O)c4n3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol?
The InChIKey is YFMYZJKYCFUHEK-FYWRMAATSA-N. The full InChI is InChI=1S/C37H26F6N2O2S2/c1-19-27(17-25(48-19)15-13-23-11-9-21-5-3-7-29(46)33(21)44-23)31-32(36(40,41)37(42,43)35(31,38)39)28-18-26(49-20(28)2)16-14-24-12-10-22-6-4-8-30(47)34(22)45-24/h3-13,15,17-18,46-47H,14,16H2,1-2H3/b15-13+.
What are the key properties of 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol?
2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol has a molecular weight of 708.75 g/mol, XLogP of 10.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethyl]quinolin-8-ol is sourced from PubChem (CID 102524611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).