methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate

C13H15NO4 — CID 170798767

IUPACmethyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCC(N)=O)c1
InChIInChI=1S/C13H15NO4/c1-17-11-7-6-10(13(16)18-2)8-9(11)4-3-5-12(14)15/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyNLIHEJALLIOIGQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.37
Rot. Bonds5

About methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate

methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate (PubChem CID 170798767) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
PubChem CID170798767
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCC(N)=O)c1
InChIInChI=1S/C13H15NO4/c1-17-11-7-6-10(13(16)18-2)8-9(11)4-3-5-12(14)15/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyNLIHEJALLIOIGQ-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate (CID 170798767) is methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C=CCC(N)=O)c1.
What is the InChIKey of methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate?
The InChIKey is NLIHEJALLIOIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-7-6-10(13(16)18-2)8-9(11)4-3-5-12(14)15/h3-4,6-8H,5H2,1-2H3,(H2,14,15).
What are the key properties of methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate?
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate has a molecular weight of 249.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate is sourced from PubChem (CID 170798767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).