7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C28H32F2 — CID 22044803

IUPAC7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCC1CCC2c3ccc(C#Cc4ccc(F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C28H32F2/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3
InChIKeyOTKUQHNUAGOKLI-UHFFFAOYSA-N
MW406.56 g/mol
LogP7.78
Rot. Bonds5

About 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 22044803) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID22044803
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCC1CCC2c3ccc(C#Cc4ccc(F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C28H32F2/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3
InChIKeyOTKUQHNUAGOKLI-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045643
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385306
4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
(2R,4aR,8aR)-2-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809803
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044689
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
6-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139866089
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139864767

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 22044803) is 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCCCCC1CCC2c3ccc(C#Cc4ccc(F)c(F)c4)cc3CCC2C1.
What is the InChIKey of 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is OTKUQHNUAGOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3.
What are the key properties of 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 406.56 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 22044803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).