6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H22Br4ClN3O3 — CID 126282725

About 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126282725) has the molecular formula C27H22Br4ClN3O3 and a molecular weight of 791.56 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126282725
• Molecular Formula: C27H22Br4ClN3O3
• Molecular Weight: 791.56 g/mol
• Exact Mass: 786.81
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C27H22Br4ClN3O3/c1-4-37-22-9-16(23(31)24(32)25(22)38-13-15-5-6-18(29)11-20(15)30)12-33-35-26(14(2)3)34-21-8-7-17(28)10-19(21)27(35)36/h5-12,14H,4,13H2,1-3H3
• InChIKey: SUSDMLCHMNRKRL-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.56
LogP ≤ 5	9.08
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 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126282725) is 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is SUSDMLCHMNRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br4ClN3O3/c1-4-37-22-9-16(23(31)24(32)25(22)38-13-15-5-6-18(29)11-20(15)30)12-33-35-26(14(2)3)34-21-8-7-17(28)10-19(21)27(35)36/h5-12,14H,4,13H2,1-3H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 791.56 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126282725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).