6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C30H25BrN4O5 — CID 126288443

About 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126288443) has the molecular formula C30H25BrN4O5 and a molecular weight of 601.46 g/mol. Its IUPAC name is 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126288443
• Molecular Formula: C30H25BrN4O5
• Molecular Weight: 601.46 g/mol
• Exact Mass: 600.10
• IUPAC Name: 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H25BrN4O5/c1-18(2)29-33-25-12-11-22(31)15-24(25)30(36)34(29)32-16-19-13-26(35(37)38)28(27(14-19)39-3)40-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16,18H,17H2,1-3H3
• InChIKey: MZTJOUAEAHEUEV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	6.81
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 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126288443) is 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12.

What is the InChIKey of 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is MZTJOUAEAHEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O5/c1-18(2)29-33-25-12-11-22(31)15-24(25)30(36)34(29)32-16-19-13-26(35(37)38)28(27(14-19)39-3)40-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16,18H,17H2,1-3H3.

What are the key properties of 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 601.46 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126288443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).