methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate

C13H15NO4 — CID 170798773

IUPACmethyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C=CCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO4/c1-17-11-8-9(4-3-5-12(14)15)6-7-10(11)13(16)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyJADBQYNDLGWGAR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.37
Rot. Bonds5

About methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate

methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate (PubChem CID 170798773) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
PubChem CID170798773
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C=CCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO4/c1-17-11-8-9(4-3-5-12(14)15)6-7-10(11)13(16)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15)
InChIKeyJADBQYNDLGWGAR-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 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxybenzoic acid
CID 101130006
4-(3-hydroxyprop-1-enyl)-2-methoxybenzoic acid
CID 169453817
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
4-(2-methoxyphenyl)but-3-enamide
CID 170797506

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate (CID 170798773) is methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate is COC(=O)c1ccc(C=CCC(N)=O)cc1OC.
What is the InChIKey of methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate?
The InChIKey is JADBQYNDLGWGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-8-9(4-3-5-12(14)15)6-7-10(11)13(16)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,15).
What are the key properties of methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate?
methyl 4-(4-amino-4-oxobut-1-enyl)-2-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 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate is sourced from PubChem (CID 170798773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).