3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione

C18H16N2O4 — CID 2824412

IUPAC3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1
InChIInChI=1S/C18H16N2O4/c1-23-13-7-3-5-11(9-13)19-15-16(18(22)17(15)21)20-12-6-4-8-14(10-12)24-2/h3-10,19-20H,1-2H3
InChIKeyVQTMXGBNBYBMOF-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.79
Rot. Bonds6

About 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione

3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione (PubChem CID 2824412) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
PubChem CID2824412
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1
InChIInChI=1S/C18H16N2O4/c1-23-13-7-3-5-11(9-13)19-15-16(18(22)17(15)21)20-12-6-4-8-14(10-12)24-2/h3-10,19-20H,1-2H3
InChIKeyVQTMXGBNBYBMOF-UHFFFAOYSA-N
XLogP2.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
N-(4-bromophenyl)-3-methoxyaniline
CID 54467433
N-(3-methoxyphenyl)thiohydroxylamine
CID 88816374
3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550612
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 11995668
2-N-(2,4-dimethylphenyl)-4-N-(3-methoxyphenyl)-6-methyl-1,3,5-triazine-2,4-diamine
CID 10520798
2-(3-methoxyanilino)-1H-pyrimidin-6-one
CID 716132
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione (CID 2824412) is 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione is COc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1.
What is the InChIKey of 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is VQTMXGBNBYBMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-13-7-3-5-11(9-13)19-15-16(18(22)17(15)21)20-12-6-4-8-14(10-12)24-2/h3-10,19-20H,1-2H3.
What are the key properties of 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione?
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 324.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2824412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).