2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H47FO — CID 139837341

IUPAC2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC(CCC2CCC3CC(c4ccc(OCC)cc4F)CCC3C2)CC1
InChIInChI=1S/C30H47FO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-14-26-20-27(16-15-25(26)19-24)29-18-17-28(32-4-2)21-30(29)31/h17-18,21-27H,3-16,19-20H2,1-2H3
InChIKeyCEZCGZOUIDELMS-UHFFFAOYSA-N
MW442.70 g/mol
LogP9.30
Rot. Bonds9

About 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837341) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837341
Molecular FormulaC30H47FO
Molecular Weight442.70 g/mol
Exact Mass442.36
IUPAC Name2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC(CCC2CCC3CC(c4ccc(OCC)cc4F)CCC3C2)CC1
InChIInChI=1S/C30H47FO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-14-26-20-27(16-15-25(26)19-24)29-18-17-28(32-4-2)21-30(29)31/h17-18,21-27H,3-16,19-20H2,1-2H3
InChIKeyCEZCGZOUIDELMS-UHFFFAOYSA-N
XLogP9.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837114
4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid
CID 20808036
2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384247
2-[4-(2-fluoro-4-methoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869390
2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene
CID 70229900
(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
CID 20808099
(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384224
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837065
1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene
CID 22383941
2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837197
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837341) is 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC(CCC2CCC3CC(c4ccc(OCC)cc4F)CCC3C2)CC1.
What is the InChIKey of 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is CEZCGZOUIDELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-14-26-20-27(16-15-25(26)19-24)29-18-17-28(32-4-2)21-30(29)31/h17-18,21-27H,3-16,19-20H2,1-2H3.
What are the key properties of 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.70 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).