3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H15BrClN3O5 — CID 126355917

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126355917) has the molecular formula C23H15BrClN3O5 and a molecular weight of 528.75 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126355917
• Molecular Formula: C23H15BrClN3O5
• Molecular Weight: 528.75 g/mol
• Exact Mass: 526.99
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H15BrClN3O5/c24-17-9-15(25)8-14(21(17)31-11-13-5-6-19-20(7-13)33-12-32-19)10-26-28-22(29)16-3-1-2-4-18(16)27-23(28)30/h1-10H,11-12H2,(H,27,30)
• InChIKey: SSRGCOMMRQFFSO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126355917) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is SSRGCOMMRQFFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN3O5/c24-17-9-15(25)8-14(21(17)31-11-13-5-6-19-20(7-13)33-12-32-19)10-26-28-22(29)16-3-1-2-4-18(16)27-23(28)30/h1-10H,11-12H2,(H,27,30).

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 528.75 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126355917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).