(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one

C24H17F2NO5 — CID 18268408

About (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 18268408) has the molecular formula C24H17F2NO5 and a molecular weight of 437.40 g/mol. Its IUPAC name is (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 18268408
• Molecular Formula: C24H17F2NO5
• Molecular Weight: 437.40 g/mol
• Exact Mass: 437.11
• IUPAC Name: (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(C2=N/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)O2)ccc1OC(F)F
• InChI: InChI=1S/C24H17F2NO5/c1-29-21-14-16(10-11-20(21)31-24(25)26)22-27-19(23(28)32-22)13-15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-14,24H,1H3/b19-13-
• InChIKey: SSCXGBJTEDUBET-UYRXBGFRSA-N
• XLogP: 5.43
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.40
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 18268408) is (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(C2=N/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)O2)ccc1OC(F)F.

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

The InChIKey is SSCXGBJTEDUBET-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H17F2NO5/c1-29-21-14-16(10-11-20(21)31-24(25)26)22-27-19(23(28)32-22)13-15-6-5-9-18(12-15)30-17-7-3-2-4-8-17/h2-14,24H,1H3/b19-13-.

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

(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 437.40 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 18268408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).