6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene

C28H40F2O2 — CID 71001296

IUPAC6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCCCOc1ccc(C2CCC(OCC3=CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C28H40F2O2/c1-3-5-17-31-26-16-15-25(27(29)28(26)30)20-7-11-22(12-8-20)32-18-21-10-14-23-19(6-4-2)9-13-24(21)23/h10,15-16,19-20,22-24H,3-9,11-14,17-18H2,1-2H3
InChIKeyXRUBFJNFLCUBIQ-UHFFFAOYSA-N
MW446.62 g/mol
LogP7.96
Rot. Bonds10

About 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene

6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001296) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID71001296
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCCCOc1ccc(C2CCC(OCC3=CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C28H40F2O2/c1-3-5-17-31-26-16-15-25(27(29)28(26)30)20-7-11-22(12-8-20)32-18-21-10-14-23-19(6-4-2)9-13-24(21)23/h10,15-16,19-20,22-24H,3-9,11-14,17-18H2,1-2H3
InChIKeyXRUBFJNFLCUBIQ-UHFFFAOYSA-N
XLogP7.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001275
6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001110
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
CID 71001322
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001359
3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001204
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001296) is 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is CCCCOc1ccc(C2CCC(OCC3=CCC4C(CCC)CCC34)CC2)c(F)c1F.
What is the InChIKey of 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is XRUBFJNFLCUBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-5-17-31-26-16-15-25(27(29)28(26)30)20-7-11-22(12-8-20)32-18-21-10-14-23-19(6-4-2)9-13-24(21)23/h10,15-16,19-20,22-24H,3-9,11-14,17-18H2,1-2H3.
What are the key properties of 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 446.62 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).