3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

C19H17NO4 — CID 22550232

IUPAC3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1OC
InChIInChI=1S/C19H17NO4/c1-11-4-6-12(7-5-11)16-17(19(22)18(16)21)20-13-8-9-14(23-2)15(10-13)24-3/h4-10,20H,1-3H3
InChIKeyLLWNGAWSKDTRFO-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.02
Rot. Bonds5

About 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550232) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550232
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1OC
InChIInChI=1S/C19H17NO4/c1-11-4-6-12(7-5-11)16-17(19(22)18(16)21)20-13-8-9-14(23-2)15(10-13)24-3/h4-10,20H,1-3H3
InChIKeyLLWNGAWSKDTRFO-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione 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 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 22550232) is 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is LLWNGAWSKDTRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-4-6-12(7-5-11)16-17(19(22)18(16)21)20-13-8-9-14(23-2)15(10-13)24-3/h4-10,20H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 323.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).