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

C23H16BrClFN3O4 — CID 126347582

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

3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126347582) has the molecular formula C23H16BrClFN3O4 and a molecular weight of 532.75 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126347582
• Molecular Formula: C23H16BrClFN3O4
• Molecular Weight: 532.75 g/mol
• Exact Mass: 531.00
• IUPAC Name: 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1
• InChI: InChI=1S/C23H16BrClFN3O4/c1-32-18-10-14(11-27-29-22(30)16-7-2-3-8-17(16)28-23(29)31)19(24)20(25)21(18)33-12-13-5-4-6-15(26)9-13/h2-11H,12H2,1H3,(H,28,31)
• InChIKey: DHNSRADBOLIBPR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.75
LogP ≤ 5	4.71
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-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126347582) is 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

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

The canonical SMILES for 3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1.

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

The InChIKey is DHNSRADBOLIBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFN3O4/c1-32-18-10-14(11-27-29-22(30)16-7-2-3-8-17(16)28-23(29)31)19(24)20(25)21(18)33-12-13-5-4-6-15(26)9-13/h2-11H,12H2,1H3,(H,28,31).

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

3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 532.75 g/mol, XLogP of 4.71, 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-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126347582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).