(4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one

C27H23F3N2O4 — CID 66811912

About (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 66811912) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 66811912
• Molecular Formula: C27H23F3N2O4
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.16
• IUPAC Name: (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CN(C)c1ccc(CCOc2ccc(C3=N/C(=C\c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1
• InChI: InChI=1S/C27H23F3N2O4/c1-32(2)21-9-3-18(4-10-21)15-16-34-22-13-7-20(8-14-22)25-31-24(26(33)35-25)17-19-5-11-23(12-6-19)36-27(28,29)30/h3-14,17H,15-16H2,1-2H3/b24-17-
• InChIKey: OYBGWPXTHGKUIV-ULJHMMPZSA-N
• XLogP: 5.62
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 66811912) is (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is CN(C)c1ccc(CCOc2ccc(C3=N/C(=C\c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1.

What is the InChIKey of (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is OYBGWPXTHGKUIV-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-32(2)21-9-3-18(4-10-21)15-16-34-22-13-7-20(8-14-22)25-31-24(26(33)35-25)17-19-5-11-23(12-6-19)36-27(28,29)30/h3-14,17H,15-16H2,1-2H3/b24-17-.

What are the key properties of (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 496.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 66811912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).