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

C33H28BrClN4O5 — CID 126313748

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

3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126313748) has the molecular formula C33H28BrClN4O5 and a molecular weight of 675.97 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126313748
• Molecular Formula: C33H28BrClN4O5
• Molecular Weight: 675.97 g/mol
• Exact Mass: 674.09
• IUPAC Name: 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-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(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C33H28BrClN4O5/c1-19(2)25-16-26(20(3)13-30(25)43-4)32-37-28-8-6-5-7-24(28)33(40)38(32)36-17-22-14-27(34)31(29(15-22)39(41)42)44-18-21-9-11-23(35)12-10-21/h5-17,19H,18H2,1-4H3
• InChIKey: UECLLAQUWADQCB-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.97
LogP ≤ 5	8.29
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 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126313748) is 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-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-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-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(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is UECLLAQUWADQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrClN4O5/c1-19(2)25-16-26(20(3)13-30(25)43-4)32-37-28-8-6-5-7-24(28)33(40)38(32)36-17-22-14-27(34)31(29(15-22)39(41)42)44-18-21-9-11-23(35)12-10-21/h5-17,19H,18H2,1-4H3.

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

3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 675.97 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126313748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).