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

C30H17Cl3N4O5 — CID 126310987

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310987) has the molecular formula C30H17Cl3N4O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310987
• Molecular Formula: C30H17Cl3N4O5
• Molecular Weight: 619.85 g/mol
• Exact Mass: 618.03
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H17Cl3N4O5/c31-20-9-11-26-19(13-20)14-27(42-26)29-35-24-6-2-1-5-21(24)30(38)36(29)34-15-18-4-3-7-25(37(39)40)28(18)41-16-17-8-10-22(32)23(33)12-17/h1-15H,16H2
• InChIKey: LERNLTPBTGDJOR-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126310987) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is LERNLTPBTGDJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl3N4O5/c31-20-9-11-26-19(13-20)14-27(42-26)29-35-24-6-2-1-5-21(24)30(38)36(29)34-15-18-4-3-7-25(37(39)40)28(18)41-16-17-8-10-22(32)23(33)12-17/h1-15H,16H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 619.85 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).