ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one

C18H29NO2 — CID 144503557

IUPACethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCC.CC.Cc1ccccc1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C14H17NO2.2C2H6/c1-12-4-2-3-5-13(12)6-7-14(16)15-8-10-17-11-9-15;2*1-2/h2-7H,8-11H2,1H3;2*1-2H3/b7-6+;;
InChIKeyOPAVAUDUFXFVRS-KMXZHCNGSA-N
MW291.44 g/mol
LogP3.92
Rot. Bonds2

About ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one

ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 144503557) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID144503557
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCC.CC.Cc1ccccc1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C14H17NO2.2C2H6/c1-12-4-2-3-5-13(12)6-7-14(16)15-8-10-17-11-9-15;2*1-2/h2-7H,8-11H2,1H3;2*1-2H3/b7-6+;;
InChIKeyOPAVAUDUFXFVRS-KMXZHCNGSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 144503557) is ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one is CC.CC.Cc1ccccc1/C=C/C(=O)N1CCOCC1.
What is the InChIKey of ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is OPAVAUDUFXFVRS-KMXZHCNGSA-N. The full InChI is InChI=1S/C14H17NO2.2C2H6/c1-12-4-2-3-5-13(12)6-7-14(16)15-8-10-17-11-9-15;2*1-2/h2-7H,8-11H2,1H3;2*1-2H3/b7-6+;;.
What are the key properties of ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one?
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 291.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 144503557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).