4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C31H34FNO4 — CID 46932849

About 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932849) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46932849
• Molecular Formula: C31H34FNO4
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(C[C@@H]2C=CCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
• InChI: InChI=1S/C31H34FNO4/c1-20-10-11-23(17-30(20)32)16-25-7-6-14-33(25)18-26(34)19-37-22(3)28-8-4-5-9-29(28)24-12-13-27(31(35)36)21(2)15-24/h4-13,15,17,22,25-26,34H,14,16,18-19H2,1-3H3,(H,35,36)/t22-,25+,26-/m1/s1
• InChIKey: PUEMLFSOKUFKDI-ZSQFBXSQSA-N
• XLogP: 5.73
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932849) is 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2C=CCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F.

What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The InChIKey is PUEMLFSOKUFKDI-ZSQFBXSQSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-20-10-11-23(17-30(20)32)16-25-7-6-14-33(25)18-26(34)19-37-22(3)28-8-4-5-9-29(28)24-12-13-27(31(35)36)21(2)15-24/h4-13,15,17,22,25-26,34H,14,16,18-19H2,1-3H3,(H,35,36)/t22-,25+,26-/m1/s1.

What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 503.61 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).