3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate

C52H79NO5 — CID 160722715

IUPAC3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCC(Oc2ccc(C3CCCC(=O)C3)cc2)CC1.CCOC(=O)C1CCN(C2CCCC(c3ccc(OC4CCC(C(C)(C)C)CC4)cc3)C2)CC1
InChIInChI=1S/C30H47NO3.C22H32O2/c1-5-33-29(32)23-17-19-31(20-18-23)26-8-6-7-24(21-26)22-9-13-27(14-10-22)34-28-15-11-25(12-16-28)30(2,3)4;1-22(2,3)18-9-13-21(14-10-18)24-20-11-7-16(8-12-20)17-5-4-6-19(23)15-17/h9-10,13-14,23-26,28H,5-8,11-12,15-21H2,1-4H3;7-8,11-12,17-18,21H,4-6,9-10,13-15H2,1-3H3
InChIKeyRTHRZVNRNVZJHX-UHFFFAOYSA-N
MW798.21 g/mol
LogP12.87
Rot. Bonds9

About 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate

3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate (PubChem CID 160722715) has the molecular formula C52H79NO5 and a molecular weight of 798.21 g/mol. Its IUPAC name is 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate
PubChem CID160722715
Molecular FormulaC52H79NO5
Molecular Weight798.21 g/mol
Exact Mass797.60
IUPAC Name3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCC(Oc2ccc(C3CCCC(=O)C3)cc2)CC1.CCOC(=O)C1CCN(C2CCCC(c3ccc(OC4CCC(C(C)(C)C)CC4)cc3)C2)CC1
InChIInChI=1S/C30H47NO3.C22H32O2/c1-5-33-29(32)23-17-19-31(20-18-23)26-8-6-7-24(21-26)22-9-13-27(14-10-22)34-28-15-11-25(12-16-28)30(2,3)4;1-22(2,3)18-9-13-21(14-10-18)24-20-11-7-16(8-12-20)17-5-4-6-19(23)15-17/h9-10,13-14,23-26,28H,5-8,11-12,15-21H2,1-4H3;7-8,11-12,17-18,21H,4-6,9-10,13-15H2,1-3H3
InChIKeyRTHRZVNRNVZJHX-UHFFFAOYSA-N
XLogP12.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.21
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylic acid;ethyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylate;methane
CID 159452323
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 1-[(1S,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
CID 90391808
1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperidine
CID 13022864
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid
CID 123813686
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
ethyl 1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47010681

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate?
The IUPAC name of 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate (CID 160722715) is 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate?
The canonical SMILES for 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate is CC(C)(C)C1CCC(Oc2ccc(C3CCCC(=O)C3)cc2)CC1.CCOC(=O)C1CCN(C2CCCC(c3ccc(OC4CCC(C(C)(C)C)CC4)cc3)C2)CC1.
What is the InChIKey of 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate?
The InChIKey is RTHRZVNRNVZJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO3.C22H32O2/c1-5-33-29(32)23-17-19-31(20-18-23)26-8-6-7-24(21-26)22-9-13-27(14-10-22)34-28-15-11-25(12-16-28)30(2,3)4;1-22(2,3)18-9-13-21(14-10-18)24-20-11-7-16(8-12-20)17-5-4-6-19(23)15-17/h9-10,13-14,23-26,28H,5-8,11-12,15-21H2,1-4H3;7-8,11-12,17-18,21H,4-6,9-10,13-15H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate?
3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate has a molecular weight of 798.21 g/mol, XLogP of 12.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 160722715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).