2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate

C22H29NO3 — CID 167840098

IUPAC2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCC1(C)CC(C(=O)OCCOc2ccnc3ccccc23)CC(C)(C)C1
InChIInChI=1S/C22H29NO3/c1-21(2)13-16(14-22(3,4)15-21)20(24)26-12-11-25-19-9-10-23-18-8-6-5-7-17(18)19/h5-10,16H,11-15H2,1-4H3
InChIKeyMXOUYWNOSHZKCK-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.01
Rot. Bonds5

About 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate

2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate (PubChem CID 167840098) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate
PubChem CID167840098
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCC1(C)CC(C(=O)OCCOc2ccnc3ccccc23)CC(C)(C)C1
InChIInChI=1S/C22H29NO3/c1-21(2)13-16(14-22(3,4)15-21)20(24)26-12-11-25-19-9-10-23-18-8-6-5-7-17(18)19/h5-10,16H,11-15H2,1-4H3
InChIKeyMXOUYWNOSHZKCK-UHFFFAOYSA-N
XLogP5.01
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate
CID 167872200
2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167796932
2-quinolin-4-yloxyethyl 7-methylquinoline-3-carboxylate
CID 167940421
methyl 2-quinolin-4-yloxyacetate
CID 151479480
quinolin-4-yl propanoate
CID 174834385
2-quinolin-4-yloxyethyl 1H-indazole-7-carboxylate
CID 167926705
1-(4,4-dimethyl-1,3-oxazolidin-3-yl)-2-quinolin-4-yloxyethanone
CID 141217855
quinolin-4-yl 4-amino-3,3-dimethylbutanoate;hydrochloride
CID 160803103
2-(3-cyanoquinolin-4-yl)oxyethyl 2,2-difluorospiro[2.4]heptane-6-carboxylate
CID 167816884
2-phenylethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 150487306
4-phenylmethoxyquinoline
CID 11299312
2-(ethylamino)-5-(2-quinolin-4-yloxyethyl)pyridine-3-carboxylic acid
CID 23582205

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The IUPAC name of 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate (CID 167840098) is 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The canonical SMILES for 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate is CC1(C)CC(C(=O)OCCOc2ccnc3ccccc23)CC(C)(C)C1.
What is the InChIKey of 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The InChIKey is MXOUYWNOSHZKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2)13-16(14-22(3,4)15-21)20(24)26-12-11-25-19-9-10-23-18-8-6-5-7-17(18)19/h5-10,16H,11-15H2,1-4H3.
What are the key properties of 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate?
2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate is sourced from PubChem (CID 167840098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).