4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide

C13H15NO4 — CID 170798764

IUPAC4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
SMILESCOc1cc(C=O)c(C=CCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,16)
InChIKeyWHGXRNZZCLOWDQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.40
Rot. Bonds6

About 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide

4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide (PubChem CID 170798764) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
PubChem CID170798764
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
SMILESCOc1cc(C=O)c(C=CCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,16)
InChIKeyWHGXRNZZCLOWDQ-UHFFFAOYSA-N
XLogP1.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)but-3-enamide
CID 170797506
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
CID 23372378

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide?
The IUPAC name of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide (CID 170798764) is 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide.
What is the SMILES notation for 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide?
The canonical SMILES for 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide is COc1cc(C=O)c(C=CCC(N)=O)cc1OC.
What is the InChIKey of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide?
The InChIKey is WHGXRNZZCLOWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h3-4,6-8H,5H2,1-2H3,(H2,14,16).
What are the key properties of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide?
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide has a molecular weight of 249.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide is sourced from PubChem (CID 170798764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).