3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C32H23ClN4O6 — CID 126284368

About 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126284368) has the molecular formula C32H23ClN4O6 and a molecular weight of 595.01 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126284368
• Molecular Formula: C32H23ClN4O6
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.13
• IUPAC Name: 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCc4ccc(C)cc4)c([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C32H23ClN4O6/c1-19-10-12-20(13-11-19)18-42-30-24(33)14-21(15-26(30)37(39)40)17-34-36-31(35-25-7-4-3-6-22(25)32(36)38)29-16-23-27(41-2)8-5-9-28(23)43-29/h3-17H,18H2,1-2H3
• InChIKey: DTDJKBMMXXVXOQ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126284368) is 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(OCc4ccc(C)cc4)c([N+](=O)[O-])c3)cc12.

What is the InChIKey of 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is DTDJKBMMXXVXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN4O6/c1-19-10-12-20(13-11-19)18-42-30-24(33)14-21(15-26(30)37(39)40)17-34-36-31(35-25-7-4-3-6-22(25)32(36)38)29-16-23-27(41-2)8-5-9-28(23)43-29/h3-17H,18H2,1-2H3.

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

3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 595.01 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126284368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).