2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

C25H22F3N3O8 — CID 90785147

About 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90785147) has the molecular formula C25H22F3N3O8 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• PubChem CID: 90785147
• Molecular Formula: C25H22F3N3O8
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
• SMILES: O=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22F3N3O8/c26-25(27,28)22(32)21(24(33)34)16(13-1-3-17-19(9-13)38-12-37-17)10-15-11-20(31-39-15)36-7-5-14-2-4-18-23(30-14)29-6-8-35-18/h1-4,9,11,16,21H,5-8,10,12H2,(H,29,30)(H,33,34)
• InChIKey: JLMJNCJKTZOYKU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90785147) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(OCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

The InChIKey is JLMJNCJKTZOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O8/c26-25(27,28)22(32)21(24(33)34)16(13-1-3-17-19(9-13)38-12-37-17)10-15-11-20(31-39-15)36-7-5-14-2-4-18-23(30-14)29-6-8-35-18/h1-4,9,11,16,21H,5-8,10,12H2,(H,29,30)(H,33,34).

What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 549.46 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).