3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione

C21H18N2O7 — CID 20917476

IUPAC3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H18N2O7/c1-27-14-7-11(8-15(28-2)21(14)29-3)22-18-17(19(25)20(18)26)10-4-5-12-13(6-10)30-9-16(24)23-12/h4-8,22H,9H2,1-3H3,(H,23,24)
InChIKeyWFVDUMXGGFVBSJ-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.05
Rot. Bonds6

About 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione

3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione (PubChem CID 20917476) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
PubChem CID20917476
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H18N2O7/c1-27-14-7-11(8-15(28-2)21(14)29-3)22-18-17(19(25)20(18)26)10-4-5-12-13(6-10)30-9-16(24)23-12/h4-8,22H,9H2,1-3H3,(H,23,24)
InChIKeyWFVDUMXGGFVBSJ-UHFFFAOYSA-N
XLogP2.05
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
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-(2,5-dimethylanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 46277853
3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917268
3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917516
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
3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550487
3-(3,4-dimethoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550232
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione (CID 20917476) is 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione is COc1cc(Nc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is WFVDUMXGGFVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-27-14-7-11(8-15(28-2)21(14)29-3)22-18-17(19(25)20(18)26)10-4-5-12-13(6-10)30-9-16(24)23-12/h4-8,22H,9H2,1-3H3,(H,23,24).
What are the key properties of 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 410.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).