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

C20H19NO4 — CID 22550487

IUPAC3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H19NO4/c1-11-5-6-13(9-12(11)2)17-18(20(23)19(17)22)21-14-7-8-15(24-3)16(10-14)25-4/h5-10,21H,1-4H3
InChIKeyWLVKSRIFFLRPQE-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.33
Rot. Bonds5

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

3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550487) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550487
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H19NO4/c1-11-5-6-13(9-12(11)2)17-18(20(23)19(17)22)21-14-7-8-15(24-3)16(10-14)25-4/h5-10,21H,1-4H3
InChIKeyWLVKSRIFFLRPQE-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 22550510
3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550538
3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 22550551
3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917268
1-N-(3,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62911783
3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550292
3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550612
3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550502
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
2-(3,4-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 53214669

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (CID 22550487) is 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is WLVKSRIFFLRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-11-5-6-13(9-12(11)2)17-18(20(23)19(17)22)21-14-7-8-15(24-3)16(10-14)25-4/h5-10,21H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 337.38 g/mol, XLogP of 3.33, 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-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).