ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate

C32H45F2NO4 — CID 58580658

About ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate

ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate (PubChem CID 58580658) has the molecular formula C32H45F2NO4 and a molecular weight of 545.71 g/mol. Its IUPAC name is ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate
• PubChem CID: 58580658
• Molecular Formula: C32H45F2NO4
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.33
• IUPAC Name: ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate
• SMILES: CCOC(=O)CCCCc1cc(C)c(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C32H45F2NO4/c1-5-31(28-19-30(34)23(4)16-25(28)10-7-8-12-32(37)38-6-2)39-21-27(36)20-35-15-9-11-26(35)17-24-14-13-22(3)29(33)18-24/h13-14,16,18-19,26-27,31,36H,5-12,15,17,20-21H2,1-4H3/t26-,27+,31+/m0/s1
• InChIKey: YEOGQMFDCLNGKK-SWFBWHSRSA-N
• XLogP: 6.39
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate?

The IUPAC name of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate (CID 58580658) is ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate.

What is the SMILES notation for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate?

The canonical SMILES for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate is CCOC(=O)CCCCc1cc(C)c(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

What is the InChIKey of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate?

The InChIKey is YEOGQMFDCLNGKK-SWFBWHSRSA-N. The full InChI is InChI=1S/C32H45F2NO4/c1-5-31(28-19-30(34)23(4)16-25(28)10-7-8-12-32(37)38-6-2)39-21-27(36)20-35-15-9-11-26(35)17-24-14-13-22(3)29(33)18-24/h13-14,16,18-19,26-27,31,36H,5-12,15,17,20-21H2,1-4H3/t26-,27+,31+/m0/s1.

What are the key properties of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate?

ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate has a molecular weight of 545.71 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-5-methylphenyl]pentanoate is sourced from PubChem (CID 58580658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).