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

C20H19NO2 — CID 22550538

IUPAC3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c(C)c1
InChIInChI=1S/C20H19NO2/c1-11-5-8-16(14(4)9-11)21-18-17(19(22)20(18)23)15-7-6-12(2)13(3)10-15/h5-10,21H,1-4H3
InChIKeyZRDAMDDWDPSWCS-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.93
Rot. Bonds3

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

3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550538) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550538
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c(C)c1
InChIInChI=1S/C20H19NO2/c1-11-5-8-16(14(4)9-11)21-18-17(19(22)20(18)23)15-7-6-12(2)13(3)10-15/h5-10,21H,1-4H3
InChIKeyZRDAMDDWDPSWCS-UHFFFAOYSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (CID 22550538) is 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZRDAMDDWDPSWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-11-5-8-16(14(4)9-11)21-18-17(19(22)20(18)23)15-7-6-12(2)13(3)10-15/h5-10,21H,1-4H3.
What are the key properties of 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 305.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).