methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate

C36H52O3 — CID 123385958

IUPACmethyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C2CCC(C(C)Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C36H52O3/c1-24(26-11-12-29(21-26)27-7-6-8-31(22-27)35(37)38-5)19-25-9-10-30-23-34(16-13-28(30)20-25)39-33-17-14-32(15-18-33)36(2,3)4/h9-10,13,16,20,23-24,26-27,29,31-33H,6-8,11-12,14-15,17-19,21-22H2,1-5H3
InChIKeyGVGKMCSPSLILKS-UHFFFAOYSA-N
MW532.81 g/mol
LogP9.40
Rot. Bonds7

About methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate

methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate (PubChem CID 123385958) has the molecular formula C36H52O3 and a molecular weight of 532.81 g/mol. Its IUPAC name is methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate
PubChem CID123385958
Molecular FormulaC36H52O3
Molecular Weight532.81 g/mol
Exact Mass532.39
IUPAC Namemethyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C2CCC(C(C)Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C36H52O3/c1-24(26-11-12-29(21-26)27-7-6-8-31(22-27)35(37)38-5)19-25-9-10-30-23-34(16-13-28(30)20-25)39-33-17-14-32(15-18-33)36(2,3)4/h9-10,13,16,20,23-24,26-27,29,31-33H,6-8,11-12,14-15,17-19,21-22H2,1-5H3
InChIKeyGVGKMCSPSLILKS-UHFFFAOYSA-N
XLogP9.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90051393
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
CID 123295054
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile
CID 86668419
N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate (CID 123385958) is methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C2CCC(C(C)Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1.
What is the InChIKey of methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate?
The InChIKey is GVGKMCSPSLILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O3/c1-24(26-11-12-29(21-26)27-7-6-8-31(22-27)35(37)38-5)19-25-9-10-30-23-34(16-13-28(30)20-25)39-33-17-14-32(15-18-33)36(2,3)4/h9-10,13,16,20,23-24,26-27,29,31-33H,6-8,11-12,14-15,17-19,21-22H2,1-5H3.
What are the key properties of methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate?
methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate has a molecular weight of 532.81 g/mol, XLogP of 9.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123385958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).