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

C13H13NO4 — CID 170473909

IUPAC4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
SMILESCOc1cc(C#CCC(N)=O)c(C=O)cc1OC
InChIInChI=1S/C13H13NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h6-8H,5H2,1-2H3,(H2,14,16)
InChIKeyLUGJSQLNTOTHPN-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.74
Rot. Bonds4

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

4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide (PubChem CID 170473909) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
PubChem CID170473909
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
SMILESCOc1cc(C#CCC(N)=O)c(C=O)cc1OC
InChIInChI=1S/C13H13NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h6-8H,5H2,1-2H3,(H2,14,16)
InChIKeyLUGJSQLNTOTHPN-UHFFFAOYSA-N
XLogP0.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
CID 170473770
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
CID 170472397
2-cyano-5-formyl-4-methoxybenzamide
CID 171012907
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide?
The IUPAC name of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide (CID 170473909) is 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide.
What is the SMILES notation for 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide?
The canonical SMILES for 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide is COc1cc(C#CCC(N)=O)c(C=O)cc1OC.
What is the InChIKey of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide?
The InChIKey is LUGJSQLNTOTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-11-6-9(4-3-5-13(14)16)10(8-15)7-12(11)18-2/h6-8H,5H2,1-2H3,(H2,14,16).
What are the key properties of 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide?
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide has a molecular weight of 247.25 g/mol, XLogP of 0.74, 4 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-ynamide is sourced from PubChem (CID 170473909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).