2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C35H48F2O3 — CID 67967475

IUPAC2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCc1ccc(C2CCC3CC(COC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1
InChIInChI=1S/C35H48F2O3/c1-3-5-24-6-11-27(12-7-24)29-15-14-28-20-26(8-13-30(28)21-29)23-39-31-16-9-25(10-17-31)22-40-33-19-18-32(38-4-2)34(36)35(33)37/h6-7,11-12,18-19,25-26,28-31H,3-5,8-10,13-17,20-23H2,1-2H3
InChIKeyZAPKIDUNZCEGKA-UHFFFAOYSA-N
MW554.76 g/mol
LogP9.27
Rot. Bonds11

About 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967475) has the molecular formula C35H48F2O3 and a molecular weight of 554.76 g/mol. Its IUPAC name is 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID67967475
Molecular FormulaC35H48F2O3
Molecular Weight554.76 g/mol
Exact Mass554.36
IUPAC Name2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCc1ccc(C2CCC3CC(COC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1
InChIInChI=1S/C35H48F2O3/c1-3-5-24-6-11-27(12-7-24)29-15-14-28-20-26(8-13-30(28)21-29)23-39-31-16-9-25(10-17-31)22-40-33-19-18-32(38-4-2)34(36)35(33)37/h6-7,11-12,18-19,25-26,28-31H,3-5,8-10,13-17,20-23H2,1-2H3
InChIKeyZAPKIDUNZCEGKA-UHFFFAOYSA-N
XLogP9.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-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-[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-[(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-[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-[(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-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967258
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967376
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-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967584
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
[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-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCc1ccc(C2CCC3CC(COC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1.
What is the InChIKey of 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZAPKIDUNZCEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2O3/c1-3-5-24-6-11-27(12-7-24)29-15-14-28-20-26(8-13-30(28)21-29)23-39-31-16-9-25(10-17-31)22-40-33-19-18-32(38-4-2)34(36)35(33)37/h6-7,11-12,18-19,25-26,28-31H,3-5,8-10,13-17,20-23H2,1-2H3.
What are the key properties of 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 554.76 g/mol, XLogP of 9.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxymethyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).