ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide

C17H23NO4 — CID 142529017

IUPACethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide
SMILESC=CC(=O)NCCC.CCOC(=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3.C6H11NO/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-3-5-7-6(8)4-2/h4-7H,3H2,1-2H3;4H,2-3,5H2,1H3,(H,7,8)
InChIKeyFFERLGKHULBQLF-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide

ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide (PubChem CID 142529017) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide
PubChem CID142529017
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide
SMILESC=CC(=O)NCCC.CCOC(=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3.C6H11NO/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-3-5-7-6(8)4-2/h4-7H,3H2,1-2H3;4H,2-3,5H2,1H3,(H,7,8)
InChIKeyFFERLGKHULBQLF-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;N-propylprop-2-enamide
CID 153372503
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
N,N-dimethylmethanamine;N-propylprop-2-enamide;hydrochloride
CID 173003472
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 2-[4-(2,2-dimethyl-4-oxohex-5-enyl)phenyl]-2-oxoacetate
CID 142529038
1-(4-methylphenyl)prop-2-enyl N-propylcarbamate
CID 102142653
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate
CID 169466378
ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
CID 169484262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide (CID 142529017) is ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide is C=CC(=O)NCCC.CCOC(=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide?
The InChIKey is FFERLGKHULBQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C6H11NO/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-3-5-7-6(8)4-2/h4-7H,3H2,1-2H3;4H,2-3,5H2,1H3,(H,7,8).
What are the key properties of ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide?
ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide has a molecular weight of 305.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide is sourced from PubChem (CID 142529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).