2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H42F2O — CID 139868521

IUPAC2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2CC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CCC2C1
InChIInChI=1S/C28H42F2O/c1-3-4-5-6-19-7-8-24-18-23(14-13-22(24)17-19)20-9-11-21(12-10-20)25-15-16-26(31-2)28(30)27(25)29/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyHFLLLZRUALKHRD-UHFFFAOYSA-N
MW432.64 g/mol
LogP8.66
Rot. Bonds7

About 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868521) has the molecular formula C28H42F2O and a molecular weight of 432.64 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868521
Molecular FormulaC28H42F2O
Molecular Weight432.64 g/mol
Exact Mass432.32
IUPAC Name2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2CC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CCC2C1
InChIInChI=1S/C28H42F2O/c1-3-4-5-6-19-7-8-24-18-23(14-13-22(24)17-19)20-9-11-21(12-10-20)25-15-16-26(31-2)28(30)27(25)29/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyHFLLLZRUALKHRD-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-methoxy-4-[4-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 118967051
1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
CID 22383101
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868521) is 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CCC2C1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HFLLLZRUALKHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2O/c1-3-4-5-6-19-7-8-24-18-23(14-13-22(24)17-19)20-9-11-21(12-10-20)25-15-16-26(31-2)28(30)27(25)29/h15-16,19-24H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 432.64 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).