[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C24H24FN3O6 — CID 55448882

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55448882) has the molecular formula C24H24FN3O6 and a molecular weight of 469.47 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
• PubChem CID: 55448882
• Molecular Formula: C24H24FN3O6
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.16
• IUPAC Name: [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
• SMILES: Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H24FN3O6/c1-15-21(16(2)34-27-15)13-32-20-9-3-17(4-10-20)24(31)33-14-23(30)28(12-11-22(26)29)19-7-5-18(25)6-8-19/h3-10H,11-14H2,1-2H3,(H2,26,29)
• InChIKey: PCYQRVHHJIJMCJ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 124.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55448882) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1.

What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

The InChIKey is PCYQRVHHJIJMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6/c1-15-21(16(2)34-27-15)13-32-20-9-3-17(4-10-20)24(31)33-14-23(30)28(12-11-22(26)29)19-7-5-18(25)6-8-19/h3-10H,11-14H2,1-2H3,(H2,26,29).

What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 469.47 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).