5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid

C30H42FNO5 — CID 58580940

About 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid

5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid (PubChem CID 58580940) has the molecular formula C30H42FNO5 and a molecular weight of 515.67 g/mol. Its IUPAC name is 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid
• PubChem CID: 58580940
• Molecular Formula: C30H42FNO5
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.30
• IUPAC Name: 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid
• SMILES: CCOc1cccc([C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(F)c2)c1CCCCC(=O)O
• InChI: InChI=1S/C30H42FNO5/c1-4-36-29-12-7-11-26(27(29)10-5-6-13-30(34)35)22(3)37-20-25(33)19-32-16-8-9-24(32)17-23-15-14-21(2)28(31)18-23/h7,11-12,14-15,18,22,24-25,33H,4-6,8-10,13,16-17,19-20H2,1-3H3,(H,34,35)/t22-,24+,25-/m1/s1
• InChIKey: FXFAXFYNUFNPQV-PZUNEJSGSA-N
• XLogP: 5.48
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid?

The IUPAC name of 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid (CID 58580940) is 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid?

The canonical SMILES for 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid is CCOc1cccc([C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(F)c2)c1CCCCC(=O)O.

What is the InChIKey of 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid?

The InChIKey is FXFAXFYNUFNPQV-PZUNEJSGSA-N. The full InChI is InChI=1S/C30H42FNO5/c1-4-36-29-12-7-11-26(27(29)10-5-6-13-30(34)35)22(3)37-20-25(33)19-32-16-8-9-24(32)17-23-15-14-21(2)28(31)18-23/h7,11-12,14-15,18,22,24-25,33H,4-6,8-10,13,16-17,19-20H2,1-3H3,(H,34,35)/t22-,24+,25-/m1/s1.

What are the key properties of 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid?

5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid has a molecular weight of 515.67 g/mol, XLogP of 5.48, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoic acid is sourced from PubChem (CID 58580940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).