ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C16H19NO4 — CID 2749811

IUPACethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C=CC(=O)OCC)c(N)c1
InChIInChI=1S/C16H19NO4/c1-3-20-15(18)9-6-12-5-7-13(14(17)11-12)8-10-16(19)21-4-2/h5-11H,3-4,17H2,1-2H3
InChIKeyRCQZGZUDFDBWRX-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 2749811) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID2749811
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C=CC(=O)OCC)c(N)c1
InChIInChI=1S/C16H19NO4/c1-3-20-15(18)9-6-12-5-7-13(14(17)11-12)8-10-16(19)21-4-2/h5-11H,3-4,17H2,1-2H3
InChIKeyRCQZGZUDFDBWRX-UHFFFAOYSA-N
XLogP2.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 2749811) is ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C=CC(=O)OCC)c(N)c1.
What is the InChIKey of ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is RCQZGZUDFDBWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-15(18)9-6-12-5-7-13(14(17)11-12)8-10-16(19)21-4-2/h5-11H,3-4,17H2,1-2H3.
What are the key properties of ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2749811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).