ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane

C26H36ClNO4 — CID 144688230

IUPACethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane
SMILESCC.CCC.CCOC(=O)CN1C(=O)COC(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4.C3H8.C2H6/c1-3-26-19(25)12-23-18(24)13-27-21(16-6-4-14(2)5-7-16)20(23)15-8-10-17(22)11-9-15;1-3-2;1-2/h4-11,20-21H,3,12-13H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyQLNOWAWHSYKQHM-UHFFFAOYSA-N
MW462.03 g/mol
LogP6.30
Rot. Bonds5

About ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane

ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane (PubChem CID 144688230) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane.

Molecular Properties

Compound Nameethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane
PubChem CID144688230
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Nameethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane
SMILESCC.CCC.CCOC(=O)CN1C(=O)COC(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO4.C3H8.C2H6/c1-3-26-19(25)12-23-18(24)13-27-21(16-6-4-14(2)5-7-16)20(23)15-8-10-17(22)11-9-15;1-3-2;1-2/h4-11,20-21H,3,12-13H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyQLNOWAWHSYKQHM-UHFFFAOYSA-N
XLogP6.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane?
The IUPAC name of ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane (CID 144688230) is ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane.
What is the SMILES notation for ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane?
The canonical SMILES for ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane is CC.CCC.CCOC(=O)CN1C(=O)COC(c2ccc(C)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane?
The InChIKey is QLNOWAWHSYKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4.C3H8.C2H6/c1-3-26-19(25)12-23-18(24)13-27-21(16-6-4-14(2)5-7-16)20(23)15-8-10-17(22)11-9-15;1-3-2;1-2/h4-11,20-21H,3,12-13H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane?
ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane has a molecular weight of 462.03 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxomorpholin-4-yl]acetate;propane is sourced from PubChem (CID 144688230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).