ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate

C28H34FNO4 — CID 10183497

About ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate (PubChem CID 10183497) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
• PubChem CID: 10183497
• Molecular Formula: C28H34FNO4
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.25
• IUPAC Name: ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OCCn2c(-c3ccc(F)cc3)ccc2C(C)C)cc1)OCC
• InChI: InChI=1S/C28H34FNO4/c1-5-32-27(28(31)33-6-2)19-21-7-13-24(14-8-21)34-18-17-30-25(20(3)4)15-16-26(30)22-9-11-23(29)12-10-22/h7-16,20,27H,5-6,17-19H2,1-4H3/t27-/m0/s1
• InChIKey: INOQUFYQZQZWQS-MHZLTWQESA-N
• XLogP: 6.01
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate (CID 10183497) is ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCn2c(-c3ccc(F)cc3)ccc2C(C)C)cc1)OCC.

What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate?

The InChIKey is INOQUFYQZQZWQS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34FNO4/c1-5-32-27(28(31)33-6-2)19-21-7-13-24(14-8-21)34-18-17-30-25(20(3)4)15-16-26(30)22-9-11-23(29)12-10-22/h7-16,20,27H,5-6,17-19H2,1-4H3/t27-/m0/s1.

What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate?

ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 467.58 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 10183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).