2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

C24H17F2NO4 — CID 4070727

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

2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4070727) has the molecular formula C24H17F2NO4 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 4070727
• Molecular Formula: C24H17F2NO4
• Molecular Weight: 421.40 g/mol
• Exact Mass: 421.11
• IUPAC Name: 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cccc(OC(F)F)c2)=NC1=Cc1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C24H17F2NO4/c25-24(26)30-20-11-5-9-18(14-20)22-27-21(23(28)31-22)13-17-8-4-10-19(12-17)29-15-16-6-2-1-3-7-16/h1-14,24H,15H2
• InChIKey: VOBMFGYRPIXQEF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4070727) is 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(OC(F)F)c2)=NC1=Cc1cccc(OCc2ccccc2)c1.

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

The InChIKey is VOBMFGYRPIXQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4/c25-24(26)30-20-11-5-9-18(14-20)22-27-21(23(28)31-22)13-17-8-4-10-19(12-17)29-15-16-6-2-1-3-7-16/h1-14,24H,15H2.

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

2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 421.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).