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

C36H50F2O2 — CID 67967472

IUPAC2-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCc1ccc(C2CCC3CC(CCC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1
InChIInChI=1S/C36H50F2O2/c1-3-5-25-12-15-29(16-13-25)31-19-18-30-22-27(14-17-32(30)23-31)9-6-26-7-10-28(11-8-26)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h12-13,15-16,20-21,26-28,30-32H,3-11,14,17-19,22-24H2,1-2H3
InChIKeyBJKZKCJAUOHUNM-UHFFFAOYSA-N
MW552.79 g/mol
LogP10.28
Rot. Bonds11

About 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

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 (PubChem CID 67967472) has the molecular formula C36H50F2O2 and a molecular weight of 552.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID67967472
Molecular FormulaC36H50F2O2
Molecular Weight552.79 g/mol
Exact Mass552.38
IUPAC Name2-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCc1ccc(C2CCC3CC(CCC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1
InChIInChI=1S/C36H50F2O2/c1-3-5-25-12-15-29(16-13-25)31-19-18-30-22-27(14-17-32(30)23-31)9-6-26-7-10-28(11-8-26)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h12-13,15-16,20-21,26-28,30-32H,3-11,14,17-19,22-24H2,1-2H3
InChIKeyBJKZKCJAUOHUNM-UHFFFAOYSA-N
XLogP10.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967228
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-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967475
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-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967474
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967584
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967258
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967578
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(C2CCC3CC(CCC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1.
What is the InChIKey of 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?
The InChIKey is BJKZKCJAUOHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2O2/c1-3-5-25-12-15-29(16-13-25)31-19-18-30-22-27(14-17-32(30)23-31)9-6-26-7-10-28(11-8-26)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h12-13,15-16,20-21,26-28,30-32H,3-11,14,17-19,22-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 552.79 g/mol, XLogP of 10.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67967472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).