2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene

C28H37FO — CID 139866316

IUPAC2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc5cc(F)ccc5c4)CCC3C2)CC1
InChIInChI=1S/C28H37FO/c1-2-30-28-13-10-19(11-14-28)20-3-4-22-16-23(6-5-21(22)15-20)24-7-8-26-18-27(29)12-9-25(26)17-24/h7-9,12,17-23,28H,2-6,10-11,13-16H2,1H3
InChIKeyQJIQBFABXNGFPB-UHFFFAOYSA-N
MW408.60 g/mol
LogP7.87
Rot. Bonds4

About 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene

2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene (PubChem CID 139866316) has the molecular formula C28H37FO and a molecular weight of 408.60 g/mol. Its IUPAC name is 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
PubChem CID139866316
Molecular FormulaC28H37FO
Molecular Weight408.60 g/mol
Exact Mass408.28
IUPAC Name2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene
SMILESCCOC1CCC(C2CCC3CC(c4ccc5cc(F)ccc5c4)CCC3C2)CC1
InChIInChI=1S/C28H37FO/c1-2-30-28-13-10-19(11-14-28)20-3-4-22-16-23(6-5-21(22)15-20)24-7-8-26-18-27(29)12-9-25(26)17-24/h7-9,12,17-23,28H,2-6,10-11,13-16H2,1H3
InChIKeyQJIQBFABXNGFPB-UHFFFAOYSA-N
XLogP7.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864996
2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868631
2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868846
2,3-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384822
6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene
CID 139868353
2-ethoxy-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870442
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
CID 20808274
2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866305
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809252

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene?
The IUPAC name of 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene (CID 139866316) is 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene?
The canonical SMILES for 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene is CCOC1CCC(C2CCC3CC(c4ccc5cc(F)ccc5c4)CCC3C2)CC1.
What is the InChIKey of 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene?
The InChIKey is QJIQBFABXNGFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FO/c1-2-30-28-13-10-19(11-14-28)20-3-4-22-16-23(6-5-21(22)15-20)24-7-8-26-18-27(29)12-9-25(26)17-24/h7-9,12,17-23,28H,2-6,10-11,13-16H2,1H3.
What are the key properties of 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene?
2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene has a molecular weight of 408.60 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-fluoronaphthalene is sourced from PubChem (CID 139866316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).