3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H15BrCl3N3O4 — CID 126362931

About 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126362931) has the molecular formula C23H15BrCl3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126362931
• Molecular Formula: C23H15BrCl3N3O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 580.93
• IUPAC Name: 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H15BrCl3N3O4/c1-33-18-9-13(10-28-30-22(31)14-4-2-3-5-17(14)29-23(30)32)19(24)20(27)21(18)34-11-12-6-7-15(25)16(26)8-12/h2-10H,11H2,1H3,(H,29,32)
• InChIKey: KALDHBGIVZNPBK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126362931) is 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is KALDHBGIVZNPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrCl3N3O4/c1-33-18-9-13(10-28-30-22(31)14-4-2-3-5-17(14)29-23(30)32)19(24)20(27)21(18)34-11-12-6-7-15(25)16(26)8-12/h2-10H,11H2,1H3,(H,29,32).

What are the key properties of 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 583.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126362931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).