6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H22BrClN4O4 — CID 126289094

About 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126289094) has the molecular formula C26H22BrClN4O4 and a molecular weight of 569.84 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126289094
• Molecular Formula: C26H22BrClN4O4
• Molecular Weight: 569.84 g/mol
• Exact Mass: 568.05
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: Cc1ccc(COc2c(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H22BrClN4O4/c1-15(2)25-30-22-9-8-19(27)11-21(22)26(33)31(25)29-13-18-10-20(28)12-23(32(34)35)24(18)36-14-17-6-4-16(3)5-7-17/h4-13,15H,14H2,1-3H3
• InChIKey: POXZJJRVKSCNHQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.84
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126289094) is 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1ccc(COc2c(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is POXZJJRVKSCNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O4/c1-15(2)25-30-22-9-8-19(27)11-21(22)26(33)31(25)29-13-18-10-20(28)12-23(32(34)35)24(18)36-14-17-6-4-16(3)5-7-17/h4-13,15H,14H2,1-3H3.

What are the key properties of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 569.84 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126289094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).