[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C26H34F4O3 — CID 139869881

IUPAC[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H34F4O3/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)25(31)32-21-13-22(27)24(23(28)14-21)33-26(29)30/h13-20,26H,2-12H2,1H3
InChIKeyCYNQCYNQKNTHBX-UHFFFAOYSA-N
MW470.55 g/mol
LogP7.52
Rot. Bonds6

About [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139869881) has the molecular formula C26H34F4O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
PubChem CID139869881
Molecular FormulaC26H34F4O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C26H34F4O3/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)25(31)32-21-13-22(27)24(23(28)14-21)33-26(29)30/h13-20,26H,2-12H2,1H3
InChIKeyCYNQCYNQKNTHBX-UHFFFAOYSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869272
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
(3,5-difluoro-4-methoxyphenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867899
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866462
(2-fluoro-4-prop-2-enoxyphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866201
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
[4-(difluoromethoxy)-3,5-difluorophenyl] 1-heptylsilinane-4-carboxylate
CID 54217420
(3,5-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866638
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139869881) is [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)CC3)CCC2C1.
What is the InChIKey of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CYNQCYNQKNTHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4O3/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)25(31)32-21-13-22(27)24(23(28)14-21)33-26(29)30/h13-20,26H,2-12H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139869881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).