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

C23H16ClNO3 — CID 4035773

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

4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 4035773) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 4035773
• Molecular Formula: C23H16ClNO3
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.08
• IUPAC Name: 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccccc2)C1=Cc1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C23H16ClNO3/c24-21-12-5-4-10-18(21)15-27-19-11-6-7-16(13-19)14-20-22(25-28-23(20)26)17-8-2-1-3-9-17/h1-14H,15H2
• InChIKey: NOWGYTKMJOKDTG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	5.26
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 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 4035773) is 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=Cc1cccc(OCc2ccccc2Cl)c1.

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

The InChIKey is NOWGYTKMJOKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c24-21-12-5-4-10-18(21)15-27-19-11-6-7-16(13-19)14-20-22(25-28-23(20)26)17-8-2-1-3-9-17/h1-14H,15H2.

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

4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 389.84 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 4035773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).