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

C35H54F2O3 — CID 67967376

IUPAC2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(COC2CCC(C3CCC4CC(COc5ccc(OCC)c(F)c5F)CCC4C3)CC2)CC1
InChIInChI=1S/C35H54F2O3/c1-3-5-24-6-8-25(9-7-24)22-39-31-16-14-27(15-17-31)29-13-12-28-20-26(10-11-30(28)21-29)23-40-33-19-18-32(38-4-2)34(36)35(33)37/h18-19,24-31H,3-17,20-23H2,1-2H3
InChIKeyVHBVVHYMAXHIQC-UHFFFAOYSA-N
MW560.81 g/mol
LogP9.76
Rot. Bonds11

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967376) has the molecular formula C35H54F2O3 and a molecular weight of 560.81 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID67967376
Molecular FormulaC35H54F2O3
Molecular Weight560.81 g/mol
Exact Mass560.40
IUPAC Name2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(COC2CCC(C3CCC4CC(COc5ccc(OCC)c(F)c5F)CCC4C3)CC2)CC1
InChIInChI=1S/C35H54F2O3/c1-3-5-24-6-8-25(9-7-24)22-39-31-16-14-27(15-17-31)29-13-12-28-20-26(10-11-30(28)21-29)23-40-33-19-18-32(38-4-2)34(36)35(33)37/h18-19,24-31H,3-17,20-23H2,1-2H3
InChIKeyVHBVVHYMAXHIQC-UHFFFAOYSA-N
XLogP9.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2-[(4-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
(4-propylcyclohexyl) 4-[6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 67967374
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 130283220
2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967248
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 67967246
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC(COC2CCC(C3CCC4CC(COc5ccc(OCC)c(F)c5F)CCC4C3)CC2)CC1.
What is the InChIKey of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VHBVVHYMAXHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54F2O3/c1-3-5-24-6-8-25(9-7-24)22-39-31-16-14-27(15-17-31)29-13-12-28-20-26(10-11-30(28)21-29)23-40-33-19-18-32(38-4-2)34(36)35(33)37/h18-19,24-31H,3-17,20-23H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 560.81 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).