2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C33H50F2 — CID 139837291

IUPAC2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1c(F)cc(C2CCC3CC(CCC4CCC(CCCCC)CC4)CCC3C2)cc1F
InChIInChI=1S/C33H50F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-16-17-28-21-29(19-18-27(28)20-26)30-22-32(34)31(9-6-4-2)33(35)23-30/h4,22-29H,2-3,5-21H2,1H3
InChIKeyAMFGUMDGOOMWPX-UHFFFAOYSA-N
MW484.76 g/mol
LogP10.55
Rot. Bonds11

About 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837291) has the molecular formula C33H50F2 and a molecular weight of 484.76 g/mol. Its IUPAC name is 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837291
Molecular FormulaC33H50F2
Molecular Weight484.76 g/mol
Exact Mass484.39
IUPAC Name2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1c(F)cc(C2CCC3CC(CCC4CCC(CCCCC)CC4)CCC3C2)cc1F
InChIInChI=1S/C33H50F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-16-17-28-21-29(19-18-27(28)20-26)30-22-32(34)31(9-6-4-2)33(35)23-30/h4,22-29H,2-3,5-21H2,1H3
InChIKeyAMFGUMDGOOMWPX-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384302
3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
CID 20807856
2-(4-but-3-enylphenyl)-6-[2-(4-butylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837254
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837586
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
6-but-3-enyl-5,7-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864787
2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
CID 20807923

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837291) is 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1c(F)cc(C2CCC3CC(CCC4CCC(CCCCC)CC4)CCC3C2)cc1F.
What is the InChIKey of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is AMFGUMDGOOMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-16-17-28-21-29(19-18-27(28)20-26)30-22-32(34)31(9-6-4-2)33(35)23-30/h4,22-29H,2-3,5-21H2,1H3.
What are the key properties of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 484.76 g/mol, XLogP of 10.55, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).