3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C20H16N2O6 — CID 20917441

IUPAC3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H16N2O6/c1-26-13-6-4-11(8-15(13)27-2)21-18-17(19(24)20(18)25)10-3-5-12-14(7-10)28-9-16(23)22-12/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyIYYDWSWQVKIODI-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.04
Rot. Bonds5

About 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917441) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917441
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H16N2O6/c1-26-13-6-4-11(8-15(13)27-2)21-18-17(19(24)20(18)25)10-3-5-12-14(7-10)28-9-16(23)22-12/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyIYYDWSWQVKIODI-UHFFFAOYSA-N
XLogP2.04
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917467
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550487
3-(2,5-dimethylanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 46277853
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917462
3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917448
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917441) is 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is IYYDWSWQVKIODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-26-13-6-4-11(8-15(13)27-2)21-18-17(19(24)20(18)25)10-3-5-12-14(7-10)28-9-16(23)22-12/h3-8,21H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 380.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).