2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H38O — CID 22384247

IUPAC2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(-c4ccc(OCC)cc4)cc3)CCC2C1
InChIInChI=1S/C28H38O/c1-3-5-6-21-7-8-27-20-26(14-13-25(27)19-21)24-11-9-22(10-12-24)23-15-17-28(18-16-23)29-4-2/h9-12,15-18,21,25-27H,3-8,13-14,19-20H2,1-2H3
InChIKeyXODGDYTZTCPOFG-UHFFFAOYSA-N
MW390.61 g/mol
LogP8.24
Rot. Bonds7

About 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384247) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384247
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(-c4ccc(OCC)cc4)cc3)CCC2C1
InChIInChI=1S/C28H38O/c1-3-5-6-21-7-8-27-20-26(14-13-25(27)19-21)24-11-9-22(10-12-24)23-15-17-28(18-16-23)29-4-2/h9-12,15-18,21,25-27H,3-8,13-14,19-20H2,1-2H3
InChIKeyXODGDYTZTCPOFG-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

2-butyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383120
2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837065
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694
(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145
(4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809464
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866150
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384247) is 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3ccc(-c4ccc(OCC)cc4)cc3)CCC2C1.
What is the InChIKey of 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XODGDYTZTCPOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O/c1-3-5-6-21-7-8-27-20-26(14-13-25(27)19-21)24-11-9-22(10-12-24)23-15-17-28(18-16-23)29-4-2/h9-12,15-18,21,25-27H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 390.61 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).