ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate

C15H17NO4 — CID 169466378

IUPACethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CCNC(C)=O)cc1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)14(18)13-8-6-12(7-9-13)5-4-10-16-11(2)17/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyQBUFWBTYBIXNBI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate

ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate (PubChem CID 169466378) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate
PubChem CID169466378
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CCNC(C)=O)cc1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)14(18)13-8-6-12(7-9-13)5-4-10-16-11(2)17/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyQBUFWBTYBIXNBI-UHFFFAOYSA-N
XLogP1.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169466574
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
CID 169484262
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
N-[3-[4-(N-phenylanilino)phenyl]prop-2-enyl]acetamide
CID 169466603
N-[3-(4-ethynylphenyl)prop-2-enyl]acetamide
CID 169464977
methyl 2-[4-(3-acetamidoprop-1-enyl)phenoxy]acetate
CID 169466323
N-[3-[4-(2-hydroxyethoxy)phenyl]prop-2-enyl]acetamide
CID 169465739
N-[3-(4-octoxyphenyl)prop-2-enyl]acetamide
CID 169466608
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
N-[3-(4-bromo-3-methylphenyl)prop-2-enyl]acetamide
CID 169466489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate (CID 169466378) is ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C=CCNC(C)=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate?
The InChIKey is QBUFWBTYBIXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(19)14(18)13-8-6-12(7-9-13)5-4-10-16-11(2)17/h4-9H,3,10H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate has a molecular weight of 275.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 169466378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).