ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate

C23H33NO2 — CID 145448638

IUPACethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
SMILESCC.CCOC(=O)C(C)C1CCC(c2ccnc3ccc(C)cc23)CC1
InChIInChI=1S/C21H27NO2.C2H6/c1-4-24-21(23)15(3)16-6-8-17(9-7-16)18-11-12-22-20-10-5-14(2)13-19(18)20;1-2/h5,10-13,15-17H,4,6-9H2,1-3H3;1-2H3
InChIKeyCOURZIMJTYYPLS-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.04
Rot. Bonds4

About ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate

ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate (PubChem CID 145448638) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
PubChem CID145448638
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Nameethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
SMILESCC.CCOC(=O)C(C)C1CCC(c2ccnc3ccc(C)cc23)CC1
InChIInChI=1S/C21H27NO2.C2H6/c1-4-24-21(23)15(3)16-6-8-17(9-7-16)18-11-12-22-20-10-5-14(2)13-19(18)20;1-2/h5,10-13,15-17H,4,6-9H2,1-3H3;1-2H3
InChIKeyCOURZIMJTYYPLS-UHFFFAOYSA-N
XLogP6.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate?
The IUPAC name of ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate (CID 145448638) is ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate.
What is the SMILES notation for ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate?
The canonical SMILES for ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate is CC.CCOC(=O)C(C)C1CCC(c2ccnc3ccc(C)cc23)CC1.
What is the InChIKey of ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate?
The InChIKey is COURZIMJTYYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C2H6/c1-4-24-21(23)15(3)16-6-8-17(9-7-16)18-11-12-22-20-10-5-14(2)13-19(18)20;1-2/h5,10-13,15-17H,4,6-9H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate?
ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate has a molecular weight of 355.52 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate is sourced from PubChem (CID 145448638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).