2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H38F2 — CID 22385292

IUPAC2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(CC)cc4)c(F)c3)CCC2C1
InChIInChI=1S/C29H38F2/c1-3-5-6-7-21-10-13-24-17-25(15-14-23(24)16-21)26-18-27(30)29(28(31)19-26)22-11-8-20(4-2)9-12-22/h8-9,11-12,18-19,21,23-25H,3-7,10,13-17H2,1-2H3
InChIKeyZDAKWCZQSMPHFJ-UHFFFAOYSA-N
MW424.62 g/mol
LogP9.07
Rot. Bonds7

About 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22385292) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22385292
Molecular FormulaC29H38F2
Molecular Weight424.62 g/mol
Exact Mass424.29
IUPAC Name2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(CC)cc4)c(F)c3)CCC2C1
InChIInChI=1S/C29H38F2/c1-3-5-6-7-21-10-13-24-17-25(15-14-23(24)16-21)26-18-27(30)29(28(31)19-26)22-11-8-20(4-2)9-12-22/h8-9,11-12,18-19,21,23-25H,3-7,10,13-17H2,1-2H3
InChIKeyZDAKWCZQSMPHFJ-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
(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
(2R,4aR,8aR)-2-[3,5-difluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809012
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808942
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
2-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
(2R,4aR,8aR)-2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808978
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22384798
2-(4-ethylphenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837443
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
(2R,4aR,8aR)-2-[3-fluoro-4-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22385292) is 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(c3cc(F)c(-c4ccc(CC)cc4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZDAKWCZQSMPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2/c1-3-5-6-7-21-10-13-24-17-25(15-14-23(24)16-21)26-18-27(30)29(28(31)19-26)22-11-8-20(4-2)9-12-22/h8-9,11-12,18-19,21,23-25H,3-7,10,13-17H2,1-2H3.
What are the key properties of 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 424.62 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22385292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).