3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C32H23Br2N3O5 — CID 126293684

About 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126293684) has the molecular formula C32H23Br2N3O5 and a molecular weight of 689.36 g/mol. Its IUPAC name is 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126293684
• Molecular Formula: C32H23Br2N3O5
• Molecular Weight: 689.36 g/mol
• Exact Mass: 687.00
• IUPAC Name: 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C32H23Br2N3O5/c1-39-26-10-6-11-27-23(26)16-29(42-27)31-36-25-9-4-3-8-22(25)32(38)37(31)35-17-19-7-5-12-28(40-2)30(19)41-18-20-13-14-21(33)15-24(20)34/h3-17H,18H2,1-2H3
• InChIKey: WEDWTAXJHPNSTO-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.36
LogP ≤ 5	7.81
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-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126293684) is 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCc1ccc(Br)cc1Br.

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

The InChIKey is WEDWTAXJHPNSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Br2N3O5/c1-39-26-10-6-11-27-23(26)16-29(42-27)31-36-25-9-4-3-8-22(25)32(38)37(31)35-17-19-7-5-12-28(40-2)30(19)41-18-20-13-14-21(33)15-24(20)34/h3-17H,18H2,1-2H3.

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

3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 689.36 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126293684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).