4-(2,4-dimethoxyanilino)-4-oxobutanoic acid

C12H15NO5 — CID 2063686

IUPAC4-(2,4-dimethoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CCC(=O)O)c(OC)c1
InChIInChI=1S/C12H15NO5/c1-17-8-3-4-9(10(7-8)18-2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyATYXNDMCQKEELI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.51
Rot. Bonds6

About 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid

4-(2,4-dimethoxyanilino)-4-oxobutanoic acid (PubChem CID 2063686) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-4-oxobutanoic acid
PubChem CID2063686
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(2,4-dimethoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CCC(=O)O)c(OC)c1
InChIInChI=1S/C12H15NO5/c1-17-8-3-4-9(10(7-8)18-2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyATYXNDMCQKEELI-UHFFFAOYSA-N
XLogP1.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid (CID 2063686) is 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)CCC(=O)O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid?
The InChIKey is ATYXNDMCQKEELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-8-3-4-9(10(7-8)18-2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid?
4-(2,4-dimethoxyanilino)-4-oxobutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).