(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C18H12Cl3NO3 — CID 126087962

About (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one

(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 126087962) has the molecular formula C18H12Cl3NO3 and a molecular weight of 396.66 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
• PubChem CID: 126087962
• Molecular Formula: C18H12Cl3NO3
• Molecular Weight: 396.66 g/mol
• Exact Mass: 394.99
• IUPAC Name: (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
• SMILES: CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C18H12Cl3NO3/c1-10-15(18(23)25-22-10)7-12-6-14(20)8-16(21)17(12)24-9-11-2-4-13(19)5-3-11/h2-8H,9H2,1H3/b15-7-
• InChIKey: QJPYTPUSBTVIJH-CHHVJCJISA-N
• XLogP: 5.54
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 126087962) is (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?

The InChIKey is QJPYTPUSBTVIJH-CHHVJCJISA-N. The full InChI is InChI=1S/C18H12Cl3NO3/c1-10-15(18(23)25-22-10)7-12-6-14(20)8-16(21)17(12)24-9-11-2-4-13(19)5-3-11/h2-8H,9H2,1H3/b15-7-.

What are the key properties of (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one?

(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 396.66 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 126087962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).