3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H29Br3ClN3O3 — CID 126283710

About 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126283710) has the molecular formula C34H29Br3ClN3O3 and a molecular weight of 802.79 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126283710
• Molecular Formula: C34H29Br3ClN3O3
• Molecular Weight: 802.79 g/mol
• Exact Mass: 798.94
• IUPAC Name: 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccc(Br)cc3Br)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C34H29Br3ClN3O3/c1-5-43-31-12-20(4)26(16-25(31)19(2)3)33-40-30-9-7-6-8-24(30)34(42)41(33)39-17-21-13-28(37)32(29(38)14-21)44-18-22-10-11-23(35)15-27(22)36/h6-17,19H,5,18H2,1-4H3
• InChIKey: BBPGKQBXQFFDJK-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.79
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
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-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126283710) is 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccc(Br)cc3Br)c(Br)c2)cc1C(C)C.

What is the InChIKey of 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is BBPGKQBXQFFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Br3ClN3O3/c1-5-43-31-12-20(4)26(16-25(31)19(2)3)33-40-30-9-7-6-8-24(30)34(42)41(33)39-17-21-13-28(37)32(29(38)14-21)44-18-22-10-11-23(35)15-27(22)36/h6-17,19H,5,18H2,1-4H3.

What are the key properties of 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 802.79 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126283710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).