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

C29H42F2O4 — CID 67967246

IUPAC(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C29H42F2O4/c1-3-5-19-7-12-24(13-8-19)35-29(32)23-11-10-21-16-20(6-9-22(21)17-23)18-34-26-15-14-25(33-4-2)27(30)28(26)31/h14-15,19-24H,3-13,16-18H2,1-2H3
InChIKeyWNBICCKJUVZWJJ-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.48
Rot. Bonds9

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

(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 67967246) has the molecular formula C29H42F2O4 and a molecular weight of 492.65 g/mol. Its IUPAC name is (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID67967246
Molecular FormulaC29H42F2O4
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1
InChIInChI=1S/C29H42F2O4/c1-3-5-19-7-12-24(13-8-19)35-29(32)23-11-10-21-16-20(6-9-22(21)17-23)18-34-26-15-14-25(33-4-2)27(30)28(26)31/h14-15,19-24H,3-13,16-18H2,1-2H3
InChIKeyWNBICCKJUVZWJJ-UHFFFAOYSA-N
XLogP7.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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-[(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-[(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-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
[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
[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
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
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-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
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

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 67967246) is (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCC1CCC(OC(=O)C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is WNBICCKJUVZWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2O4/c1-3-5-19-7-12-24(13-8-19)35-29(32)23-11-10-21-16-20(6-9-22(21)17-23)18-34-26-15-14-25(33-4-2)27(30)28(26)31/h14-15,19-24H,3-13,16-18H2,1-2H3.
What are the key properties of (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 67967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).