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

C26H23BrN4O5 — CID 137036419

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

3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 137036419) has the molecular formula C26H23BrN4O5 and a molecular weight of 551.40 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 137036419
• Molecular Formula: C26H23BrN4O5
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.09
• IUPAC Name: 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C26H23BrN4O5/c1-14(2)18-12-19(15(3)9-23(18)36-4)25-29-21-8-6-5-7-17(21)26(33)30(25)28-13-16-10-20(27)24(32)22(11-16)31(34)35/h5-14,32H,1-4H3
• InChIKey: GCBYQLIOGNGYSN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 119.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 137036419) is 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is GCBYQLIOGNGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O5/c1-14(2)18-12-19(15(3)9-23(18)36-4)25-29-21-8-6-5-7-17(21)26(33)30(25)28-13-16-10-20(27)24(32)22(11-16)31(34)35/h5-14,32H,1-4H3.

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

3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 551.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 137036419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).