(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C26H34F2O2 — CID 139952218

IUPAC(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)cc(F)c4CC3)CC2)CC1
InChIInChI=1S/C26H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(29)30-23-12-13-24-21(15-23)14-22(27)16-25(24)28/h14-20H,2-13H2,1H3
InChIKeyXWWDLFMMIDVQJD-UHFFFAOYSA-N
MW416.55 g/mol
LogP7.21
Rot. Bonds5

About (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 139952218) has the molecular formula C26H34F2O2 and a molecular weight of 416.55 g/mol. Its IUPAC name is (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID139952218
Molecular FormulaC26H34F2O2
Molecular Weight416.55 g/mol
Exact Mass416.25
IUPAC Name(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)cc(F)c4CC3)CC2)CC1
InChIInChI=1S/C26H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(29)30-23-12-13-24-21(15-23)14-22(27)16-25(24)28/h14-20H,2-13H2,1H3
InChIKeyXWWDLFMMIDVQJD-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952175
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139952034
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3,5-difluorophenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 88998962
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465

Frequently Asked Questions

What is the IUPAC name of (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 139952218) is (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)cc(F)c4CC3)CC2)CC1.
What is the InChIKey of (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is XWWDLFMMIDVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(29)30-23-12-13-24-21(15-23)14-22(27)16-25(24)28/h14-20H,2-13H2,1H3.
What are the key properties of (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139952218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).