5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

C19H14Cl2N2O4 — CID 2984498

About 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 2984498) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
• PubChem CID: 2984498
• Molecular Formula: C19H14Cl2N2O4
• Molecular Weight: 405.24 g/mol
• Exact Mass: 404.03
• IUPAC Name: 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
• SMILES: Cc1noc(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H14Cl2N2O4/c1-12-19(23(24)25)18(27-22-12)7-5-14-10-16(21)6-8-17(14)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3
• InChIKey: FBRGKCAEXSLVDN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 78.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.24
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The IUPAC name of 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 2984498) is 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.

What is the SMILES notation for 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The canonical SMILES for 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c1[N+](=O)[O-].

What is the InChIKey of 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The InChIKey is FBRGKCAEXSLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-12-19(23(24)25)18(27-22-12)7-5-14-10-16(21)6-8-17(14)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3.

What are the key properties of 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?

5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 405.24 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 2984498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).