3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C31H21BrClN5O7 — CID 126291836

About 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126291836) has the molecular formula C31H21BrClN5O7 and a molecular weight of 690.89 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126291836
• Molecular Formula: C31H21BrClN5O7
• Molecular Weight: 690.89 g/mol
• Exact Mass: 689.03
• IUPAC Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C31H21BrClN5O7/c1-3-43-24-13-17(27(32)28(33)29(24)45-26-12-11-18(16-34-26)38(40)41)15-35-37-30(36-21-8-5-4-7-19(21)31(37)39)25-14-20-22(42-2)9-6-10-23(20)44-25/h4-16H,3H2,1-2H3
• InChIKey: WRINCCOQIYPENI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 144.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126291836) is 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is WRINCCOQIYPENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClN5O7/c1-3-43-24-13-17(27(32)28(33)29(24)45-26-12-11-18(16-34-26)38(40)41)15-35-37-30(36-21-8-5-4-7-19(21)31(37)39)25-14-20-22(42-2)9-6-10-23(20)44-25/h4-16H,3H2,1-2H3.

What are the key properties of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 690.89 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126291836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).