[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C25H23FN2O5 — CID 27705911

About [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27705911) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
• PubChem CID: 27705911
• Molecular Formula: C25H23FN2O5
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.16
• IUPAC Name: [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
• SMILES: Cc1cc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)c(C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H23FN2O5/c1-16-13-20(17(2)28(16)14-18-7-9-19(26)10-8-18)22(29)15-32-24(30)11-12-27-21-5-3-4-6-23(21)33-25(27)31/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: BFOQIRZSEUPYDI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 83.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27705911) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1cc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)c(C)n1Cc1ccc(F)cc1.

What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

The InChIKey is BFOQIRZSEUPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-16-13-20(17(2)28(16)14-18-7-9-19(26)10-8-18)22(29)15-32-24(30)11-12-27-21-5-3-4-6-23(21)33-25(27)31/h3-10,13H,11-12,14-15H2,1-2H3.

What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 450.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27705911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).