3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid

C19H13Cl2F3N2O4 — CID 178068354

About 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid

3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid (PubChem CID 178068354) has the molecular formula C19H13Cl2F3N2O4 and a molecular weight of 461.22 g/mol. Its IUPAC name is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
• PubChem CID: 178068354
• Molecular Formula: C19H13Cl2F3N2O4
• Molecular Weight: 461.22 g/mol
• Exact Mass: 460.02
• IUPAC Name: 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C19H13Cl2F3N2O4/c20-12-5-11(6-13(21)7-12)18(19(22,23)24)9-15(26-30-18)10-1-3-14(4-2-10)25-16(27)8-17(28)29/h1-7H,8-9H2,(H,25,27)(H,28,29)
• InChIKey: SCMGTBBWMDKYKG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.22
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid (CID 178068354) is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.

What is the InChIKey of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid?

The InChIKey is SCMGTBBWMDKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O4/c20-12-5-11(6-13(21)7-12)18(19(22,23)24)9-15(26-30-18)10-1-3-14(4-2-10)25-16(27)8-17(28)29/h1-7H,8-9H2,(H,25,27)(H,28,29).

What are the key properties of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid?

3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid has a molecular weight of 461.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 178068354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).