3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H29BrClN5O6 — CID 126282615

About 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126282615) has the molecular formula C33H29BrClN5O6 and a molecular weight of 706.98 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126282615
• Molecular Formula: C33H29BrClN5O6
• Molecular Weight: 706.98 g/mol
• Exact Mass: 705.10
• IUPAC Name: 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(Oc3ccc([N+](=O)[O-])cn3)c(Cl)c2Br)cc1C(C)C
• InChI: InChI=1S/C33H29BrClN5O6/c1-6-45-26-13-19(4)24(15-23(26)18(2)3)32-38-25-10-8-7-9-22(25)33(41)39(32)37-16-20-14-27(44-5)31(30(35)29(20)34)46-28-12-11-21(17-36-28)40(42)43/h7-18H,6H2,1-5H3
• InChIKey: RJCFMWBQHASOBA-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 130.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126282615) is 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(Oc3ccc([N+](=O)[O-])cn3)c(Cl)c2Br)cc1C(C)C.

What is the InChIKey of 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is RJCFMWBQHASOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrClN5O6/c1-6-45-26-13-19(4)24(15-23(26)18(2)3)32-38-25-10-8-7-9-22(25)33(41)39(32)37-16-20-14-27(44-5)31(30(35)29(20)34)46-28-12-11-21(17-36-28)40(42)43/h7-18H,6H2,1-5H3.

What are the key properties of 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 706.98 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126282615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).