2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one

C30H26N4O5 — CID 126301396

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126301396) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301396
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1C(C)C
• InChI: InChI=1S/C30H26N4O5/c1-18(2)23-16-24(19(3)15-28(23)38-4)29-32-25-11-7-5-9-21(25)30(35)33(29)31-17-20-13-14-27(39-20)22-10-6-8-12-26(22)34(36)37/h5-18H,1-4H3
• InChIKey: NUOWPGVTRSSTEL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	6.55
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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (CID 126301396) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1C(C)C.

What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The InChIKey is NUOWPGVTRSSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-18(2)23-16-24(19(3)15-28(23)38-4)29-32-25-11-7-5-9-21(25)30(35)33(29)31-17-20-13-14-27(39-20)22-10-6-8-12-26(22)34(36)37/h5-18H,1-4H3.

What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 522.56 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).