(E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid

C26H32FNO4 — CID 67492043

About (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid (PubChem CID 67492043) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid
• PubChem CID: 67492043
• Molecular Formula: C26H32FNO4
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(C[C@@H]2CCCN2C[C@H](O)CO[C@H](C)c2ccc(/C=C/C(=O)O)cc2)cc1F
• InChI: InChI=1S/C26H32FNO4/c1-18-5-6-21(15-25(18)27)14-23-4-3-13-28(23)16-24(29)17-32-19(2)22-10-7-20(8-11-22)9-12-26(30)31/h5-12,15,19,23-24,29H,3-4,13-14,16-17H2,1-2H3,(H,30,31)/b12-9+/t19-,23+,24+/m1/s1
• InChIKey: GRIWZDXYOPDFLH-OIYBNRGOSA-N
• XLogP: 4.38
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid (CID 67492043) is (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@H](O)CO[C@H](C)c2ccc(/C=C/C(=O)O)cc2)cc1F.

What is the InChIKey of (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The InChIKey is GRIWZDXYOPDFLH-OIYBNRGOSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-18-5-6-21(15-25(18)27)14-23-4-3-13-28(23)16-24(29)17-32-19(2)22-10-7-20(8-11-22)9-12-26(30)31/h5-12,15,19,23-24,29H,3-4,13-14,16-17H2,1-2H3,(H,30,31)/b12-9+/t19-,23+,24+/m1/s1.

What are the key properties of (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 441.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67492043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).