3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C33H23Br3ClN3O5 — CID 126283773

About 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126283773) has the molecular formula C33H23Br3ClN3O5 and a molecular weight of 816.73 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126283773
• Molecular Formula: C33H23Br3ClN3O5
• Molecular Weight: 816.73 g/mol
• Exact Mass: 812.89
• IUPAC Name: 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C33H23Br3ClN3O5/c1-3-43-27-13-19(29(36)30(37)31(27)44-17-18-11-12-20(34)14-23(18)35)16-38-40-32(39-24-8-5-4-7-21(24)33(40)41)28-15-22-25(42-2)9-6-10-26(22)45-28/h4-16H,3,17H2,1-2H3
• InChIKey: BMJYHCQYNBFKEA-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.73
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126283773) is 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is BMJYHCQYNBFKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Br3ClN3O5/c1-3-43-27-13-19(29(36)30(37)31(27)44-17-18-11-12-20(34)14-23(18)35)16-38-40-32(39-24-8-5-4-7-21(24)33(40)41)28-15-22-25(42-2)9-6-10-26(22)45-28/h4-16H,3,17H2,1-2H3.

What are the key properties of 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 816.73 g/mol, XLogP of 9.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126283773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).