[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

C28H33NO3 — CID 24832533

IUPAC[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCC(C)C1CC[C@H](C)CC1OC(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H33NO3/c1-19(2)25-15-8-20(3)16-27(25)32-28(30)17-21-9-13-24(14-10-21)31-18-23-12-11-22-6-4-5-7-26(22)29-23/h4-7,9-14,19-20,25,27H,8,15-18H2,1-3H3/t20-,25?,27?/m0/s1
InChIKeyAFJXQQXFUISCSU-LAWLFLRMSA-N
MW431.58 g/mol
LogP6.36
Rot. Bonds7

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (PubChem CID 24832533) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
PubChem CID24832533
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCC(C)C1CC[C@H](C)CC1OC(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H33NO3/c1-19(2)25-15-8-20(3)16-27(25)32-28(30)17-21-9-13-24(14-10-21)31-18-23-12-11-22-6-4-5-7-26(22)29-23/h4-7,9-14,19-20,25,27H,8,15-18H2,1-3H3/t20-,25?,27?/m0/s1
InChIKeyAFJXQQXFUISCSU-LAWLFLRMSA-N
XLogP6.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate with MolForge

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Related Compounds

cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] quinoline-2-carboxylate
CID 3672460
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
methyl 2-[2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]oxycyclopropene-1-carboxylate
CID 118873800
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 129230372

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (CID 24832533) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.
What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is CC(C)C1CC[C@H](C)CC1OC(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The InChIKey is AFJXQQXFUISCSU-LAWLFLRMSA-N. The full InChI is InChI=1S/C28H33NO3/c1-19(2)25-15-8-20(3)16-27(25)32-28(30)17-21-9-13-24(14-10-21)31-18-23-12-11-22-6-4-5-7-26(22)29-23/h4-7,9-14,19-20,25,27H,8,15-18H2,1-3H3/t20-,25?,27?/m0/s1.
What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate has a molecular weight of 431.58 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 24832533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).