1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C27H40F2O2 — CID 71001275

IUPAC1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCOc1ccc(C2CCC(OCC3CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C27H40F2O2/c1-3-5-18-8-12-23-20(9-13-22(18)23)17-31-21-10-6-19(7-11-21)24-14-15-25(30-16-4-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3
InChIKeyOREQHEYHUCIDAG-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.65
Rot. Bonds9

About 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001275) has the molecular formula C27H40F2O2 and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001275
Molecular FormulaC27H40F2O2
Molecular Weight434.61 g/mol
Exact Mass434.30
IUPAC Name1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCOc1ccc(C2CCC(OCC3CCC4C(CCC)CCC34)CC2)c(F)c1F
InChIInChI=1S/C27H40F2O2/c1-3-5-18-8-12-23-20(9-13-22(18)23)17-31-21-10-6-19(7-11-21)24-14-15-25(30-16-4-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3
InChIKeyOREQHEYHUCIDAG-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Related Compounds

6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001296
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-cyclohexyl-2,3-difluoro-4-propoxybenzene
CID 90131075
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001275) is 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCOc1ccc(C2CCC(OCC3CCC4C(CCC)CCC34)CC2)c(F)c1F.
What is the InChIKey of 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is OREQHEYHUCIDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O2/c1-3-5-18-8-12-23-20(9-13-22(18)23)17-31-21-10-6-19(7-11-21)24-14-15-25(30-16-4-2)27(29)26(24)28/h14-15,18-23H,3-13,16-17H2,1-2H3.
What are the key properties of 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 434.61 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).