6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene

C33H25F5OS — CID 134408917

IUPAC6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene
SMILESCCOc1ccc2cc(C3CCC(c4ccc(C#Cc5ccc(C#CC(F)(F)F)c(F)c5)c(F)c4)CC3)sc2c1
InChIInChI=1S/C33H25F5OS/c1-2-39-28-14-13-27-19-31(40-32(27)20-28)25-10-7-22(8-11-25)26-12-9-23(30(35)18-26)5-3-21-4-6-24(29(34)17-21)15-16-33(36,37)38/h4,6,9,12-14,17-20,22,25H,2,7-8,10-11H2,1H3
InChIKeyNEOVTKZGUCQQJG-UHFFFAOYSA-N
MW564.62 g/mol
LogP9.33
Rot. Bonds4

About 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene

6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene (PubChem CID 134408917) has the molecular formula C33H25F5OS and a molecular weight of 564.62 g/mol. Its IUPAC name is 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene.

Molecular Properties

Compound Name6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene
PubChem CID134408917
Molecular FormulaC33H25F5OS
Molecular Weight564.62 g/mol
Exact Mass564.15
IUPAC Name6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene
SMILESCCOc1ccc2cc(C3CCC(c4ccc(C#Cc5ccc(C#CC(F)(F)F)c(F)c5)c(F)c4)CC3)sc2c1
InChIInChI=1S/C33H25F5OS/c1-2-39-28-14-13-27-19-31(40-32(27)20-28)25-10-7-22(8-11-25)26-12-9-23(30(35)18-26)5-3-21-4-6-24(29(34)17-21)15-16-33(36,37)38/h4,6,9,12-14,17-20,22,25H,2,7-8,10-11H2,1H3
InChIKeyNEOVTKZGUCQQJG-UHFFFAOYSA-N
XLogP9.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene with MolForge

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Related Compounds

4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247636
6-ethoxy-2-[4-[4-(4-methylphenyl)phenyl]cyclohexyl]-1-benzothiophene
CID 140923532
6-ethoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1-benzothiophene
CID 140923390
4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247381
1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 58839853
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene?
The IUPAC name of 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene (CID 134408917) is 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene.
What is the SMILES notation for 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene?
The canonical SMILES for 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene is CCOc1ccc2cc(C3CCC(c4ccc(C#Cc5ccc(C#CC(F)(F)F)c(F)c5)c(F)c4)CC3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene?
The InChIKey is NEOVTKZGUCQQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5OS/c1-2-39-28-14-13-27-19-31(40-32(27)20-28)25-10-7-22(8-11-25)26-12-9-23(30(35)18-26)5-3-21-4-6-24(29(34)17-21)15-16-33(36,37)38/h4,6,9,12-14,17-20,22,25H,2,7-8,10-11H2,1H3.
What are the key properties of 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene?
6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene has a molecular weight of 564.62 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene is sourced from PubChem (CID 134408917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).