2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H36F2O — CID 67967291

IUPAC2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3ccc(COc4ccc(CC)c(F)c4F)cc3)CCC2C1
InChIInChI=1S/C28H36F2O/c1-3-5-19-6-11-25-17-24(13-12-23(25)16-19)22-9-7-20(8-10-22)18-31-26-15-14-21(4-2)27(29)28(26)30/h7-10,14-15,19,23-25H,3-6,11-13,16-18H2,1-2H3
InChIKeyXPWMWXQSBAVTQH-UHFFFAOYSA-N
MW426.59 g/mol
LogP8.21
Rot. Bonds7

About 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967291) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID67967291
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3ccc(COc4ccc(CC)c(F)c4F)cc3)CCC2C1
InChIInChI=1S/C28H36F2O/c1-3-5-19-6-11-25-17-24(13-12-23(25)16-19)22-9-7-20(8-10-22)18-31-26-15-14-21(4-2)27(29)28(26)30/h7-10,14-15,19,23-25H,3-6,11-13,16-18H2,1-2H3
InChIKeyXPWMWXQSBAVTQH-UHFFFAOYSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967449
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967500
2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967536
2-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967472
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967228
[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 67967306
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
1-ethoxy-2,3-difluoro-4-[4-[4-(3-propylcyclopentyl)cyclohexyl]phenyl]benzene
CID 58555645
[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate
CID 67967537
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808917
2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967291) is 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(c3ccc(COc4ccc(CC)c(F)c4F)cc3)CCC2C1.
What is the InChIKey of 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XPWMWXQSBAVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-19-6-11-25-17-24(13-12-23(25)16-19)22-9-7-20(8-10-22)18-31-26-15-14-21(4-2)27(29)28(26)30/h7-10,14-15,19,23-25H,3-6,11-13,16-18H2,1-2H3.
What are the key properties of 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.59 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-2,3-difluorophenoxy)methyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).