[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate

C22H27NO4 — CID 3672460

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc3ccccc3n2)C1
InChIInChI=1S/C22H27NO4/c1-14(2)17-10-8-15(3)12-20(17)27-21(24)13-26-22(25)19-11-9-16-6-4-5-7-18(16)23-19/h4-7,9,11,14-15,17,20H,8,10,12-13H2,1-3H3
InChIKeyOBQRMBQZEQPVAY-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.40
Rot. Bonds5

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 3672460) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
PubChem CID3672460
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc3ccccc3n2)C1
InChIInChI=1S/C22H27NO4/c1-14(2)17-10-8-15(3)12-20(17)27-21(24)13-26-22(25)19-11-9-16-6-4-5-7-18(16)23-19/h4-7,9,11,14-15,17,20H,8,10,12-13H2,1-3H3
InChIKeyOBQRMBQZEQPVAY-UHFFFAOYSA-N
XLogP4.40
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 25372972
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7858632
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 24832533
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23904705
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51669994
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate (CID 3672460) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc3ccccc3n2)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is OBQRMBQZEQPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14(2)17-10-8-15(3)12-20(17)27-21(24)13-26-22(25)19-11-9-16-6-4-5-7-18(16)23-19/h4-7,9,11,14-15,17,20H,8,10,12-13H2,1-3H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 3672460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).