[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate

C13H15NO4 — CID 170877335

IUPAC[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
SMILESCOc1ccc(/C=C\C(N)=O)cc1COC(C)=O
InChIInChI=1S/C13H15NO4/c1-9(15)18-8-11-7-10(4-6-13(14)16)3-5-12(11)17-2/h3-7H,8H2,1-2H3,(H2,14,16)/b6-4-
InChIKeyVGUZVBOQNGZMTM-XQRVVYSFSA-N
MW249.27 g/mol
LogP1.26
Rot. Bonds5

About [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate

[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate (PubChem CID 170877335) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
PubChem CID170877335
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
SMILESCOc1ccc(/C=C\C(N)=O)cc1COC(C)=O
InChIInChI=1S/C13H15NO4/c1-9(15)18-8-11-7-10(4-6-13(14)16)3-5-12(11)17-2/h3-7H,8H2,1-2H3,(H2,14,16)/b6-4-
InChIKeyVGUZVBOQNGZMTM-XQRVVYSFSA-N
XLogP1.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877314
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 170877086
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
3-(acetyloxymethyl)-4-methoxybenzenediazonium
CID 134878132
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
3-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 68883280

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate?
The IUPAC name of [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate (CID 170877335) is [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate.
What is the SMILES notation for [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate?
The canonical SMILES for [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate is COc1ccc(/C=C\C(N)=O)cc1COC(C)=O.
What is the InChIKey of [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate?
The InChIKey is VGUZVBOQNGZMTM-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)18-8-11-7-10(4-6-13(14)16)3-5-12(11)17-2/h3-7H,8H2,1-2H3,(H2,14,16)/b6-4-.
What are the key properties of [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate?
[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate has a molecular weight of 249.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate is sourced from PubChem (CID 170877335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).