3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C33H27ClN4O4 — CID 126305548

About 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126305548) has the molecular formula C33H27ClN4O4 and a molecular weight of 579.06 g/mol. Its IUPAC name is 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126305548
• Molecular Formula: C33H27ClN4O4
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.17
• IUPAC Name: 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCc3ccccc3Cl)cc12
• InChI: InChI=1S/C33H27ClN4O4/c1-37(2)23-16-15-21(30(17-23)41-20-22-9-4-6-11-26(22)34)19-35-38-32(36-27-12-7-5-10-24(27)33(38)39)31-18-25-28(40-3)13-8-14-29(25)42-31/h4-19H,20H2,1-3H3
• InChIKey: SKBXQMFITVWJRE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 82.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	7.00
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-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126305548) is 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCc3ccccc3Cl)cc12.

What is the InChIKey of 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is SKBXQMFITVWJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O4/c1-37(2)23-16-15-21(30(17-23)41-20-22-9-4-6-11-26(22)34)19-35-38-32(36-27-12-7-5-10-24(27)33(38)39)31-18-25-28(40-3)13-8-14-29(25)42-31/h4-19H,20H2,1-3H3.

What are the key properties of 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 579.06 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126305548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).