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

C31H28N4O5 — CID 126303338

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126303338) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303338
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(C)C
• InChI: InChI=1S/C31H28N4O5/c1-5-39-29-16-20(4)26(17-25(29)19(2)3)30-33-27-9-7-6-8-24(27)31(36)34(30)32-18-23-14-15-28(40-23)21-10-12-22(13-11-21)35(37)38/h6-19H,5H2,1-4H3
• InChIKey: KKNVXVNKSBVRFC-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	6.94
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-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (CID 126303338) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(C)C.

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

The InChIKey is KKNVXVNKSBVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-5-39-29-16-20(4)26(17-25(29)19(2)3)30-33-27-9-7-6-8-24(27)31(36)34(30)32-18-23-14-15-28(40-23)21-10-12-22(13-11-21)35(37)38/h6-19H,5H2,1-4H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 536.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).