3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H19ClF3N5O5 — CID 126312216

About 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126312216) has the molecular formula C29H19ClF3N5O5 and a molecular weight of 609.95 g/mol. Its IUPAC name is 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126312216
• Molecular Formula: C29H19ClF3N5O5
• Molecular Weight: 609.95 g/mol
• Exact Mass: 609.10
• IUPAC Name: 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C29H19ClF3N5O5/c1-2-42-24-13-17(12-22(30)26(24)43-25-11-10-20(16-34-25)38(40)41)15-35-37-27(18-6-5-7-19(14-18)29(31,32)33)36-23-9-4-3-8-21(23)28(37)39/h3-16H,2H2,1H3
• InChIKey: YHCVBSAAAIMAQQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.95
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126312216) is 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is YHCVBSAAAIMAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N5O5/c1-2-42-24-13-17(12-22(30)26(24)43-25-11-10-20(16-34-25)38(40)41)15-35-37-27(18-6-5-7-19(14-18)29(31,32)33)36-23-9-4-3-8-21(23)28(37)39/h3-16H,2H2,1H3.

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

3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 609.95 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126312216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).