ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate

C13H15NO3 — CID 169480688

IUPACethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(C)=O)cc1N
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)7-6-10-4-5-11(9(2)15)8-12(10)14/h4-8H,3,14H2,1-2H3
InChIKeyGDRCOFNYWADOIG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate

ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate (PubChem CID 169480688) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
PubChem CID169480688
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(C)=O)cc1N
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)7-6-10-4-5-11(9(2)15)8-12(10)14/h4-8H,3,14H2,1-2H3
InChIKeyGDRCOFNYWADOIG-UHFFFAOYSA-N
XLogP2.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
3-(4-acetyl-2-aminophenyl)prop-2-enal
CID 169459463
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate (CID 169480688) is ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(C(C)=O)cc1N.
What is the InChIKey of ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate?
The InChIKey is GDRCOFNYWADOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)7-6-10-4-5-11(9(2)15)8-12(10)14/h4-8H,3,14H2,1-2H3.
What are the key properties of ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate?
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate is sourced from PubChem (CID 169480688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).