2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H40F2O — CID 139837053

IUPAC2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCOc1ccc(C2CCC3CC(C4CCC(CC)CC4)CCC3C2)c(F)c1F
InChIInChI=1S/C27H40F2O/c1-3-15-30-25-14-13-24(26(28)27(25)29)23-12-11-21-16-20(9-10-22(21)17-23)19-7-5-18(4-2)6-8-19/h13-14,18-23H,3-12,15-17H2,1-2H3
InChIKeyKEMCEWYZWKXWPD-UHFFFAOYSA-N
MW418.61 g/mol
LogP8.27
Rot. Bonds6

About 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837053) has the molecular formula C27H40F2O and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837053
Molecular FormulaC27H40F2O
Molecular Weight418.61 g/mol
Exact Mass418.30
IUPAC Name2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCOc1ccc(C2CCC3CC(C4CCC(CC)CC4)CCC3C2)c(F)c1F
InChIInChI=1S/C27H40F2O/c1-3-15-30-25-14-13-24(26(28)27(25)29)23-12-11-21-16-20(9-10-22(21)17-23)19-7-5-18(4-2)6-8-19/h13-14,18-23H,3-12,15-17H2,1-2H3
InChIKeyKEMCEWYZWKXWPD-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
CID 178066806
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
1-butoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-heptoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-hexoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-nonoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-octoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-pentoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-propoxybenzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 158742771
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837474
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837372
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837053) is 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCOc1ccc(C2CCC3CC(C4CCC(CC)CC4)CCC3C2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is KEMCEWYZWKXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O/c1-3-15-30-25-14-13-24(26(28)27(25)29)23-12-11-21-16-20(9-10-22(21)17-23)19-7-5-18(4-2)6-8-19/h13-14,18-23H,3-12,15-17H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 418.61 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).