(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one

C22H21ClF2N2O2 — CID 6261305

About (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6261305) has the molecular formula C22H21ClF2N2O2 and a molecular weight of 418.87 g/mol. Its IUPAC name is (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 6261305
• Molecular Formula: C22H21ClF2N2O2
• Molecular Weight: 418.87 g/mol
• Exact Mass: 418.13
• IUPAC Name: (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCCN(CCC)c1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1
• InChI: InChI=1S/C22H21ClF2N2O2/c1-3-9-27(10-4-2)15-7-5-14(6-8-15)11-20-22(28)29-21(26-20)16-12-18(24)19(25)13-17(16)23/h5-8,11-13H,3-4,9-10H2,1-2H3/b20-11+
• InChIKey: BZWVIQYEHBFEQL-RGVLZGJSSA-N
• XLogP: 5.59
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one (CID 6261305) is (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one is CCCN(CCC)c1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1.

What is the InChIKey of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is BZWVIQYEHBFEQL-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H21ClF2N2O2/c1-3-9-27(10-4-2)15-7-5-14(6-8-15)11-20-22(28)29-21(26-20)16-12-18(24)19(25)13-17(16)23/h5-8,11-13H,3-4,9-10H2,1-2H3/b20-11+.

What are the key properties of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one?

(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 418.87 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6261305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).