3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C31H34FNO5 — CID 11489259

About 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 11489259) has the molecular formula C31H34FNO5 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
• PubChem CID: 11489259
• Molecular Formula: C31H34FNO5
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
• SMILES: Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
• InChI: InChI=1S/C31H34FNO5/c1-21-16-27(37-15-5-14-33-13-4-8-29(33)34)17-22(2)31(21)25-7-3-6-23(18-25)20-38-26-11-9-24(28(32)19-26)10-12-30(35)36/h3,6-7,9,11,16-19H,4-5,8,10,12-15,20H2,1-2H3,(H,35,36)
• InChIKey: FKCANYSFMNFPSV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?

The IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 11489259) is 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1.

What is the InChIKey of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?

The InChIKey is FKCANYSFMNFPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO5/c1-21-16-27(37-15-5-14-33-13-4-8-29(33)34)17-22(2)31(21)25-7-3-6-23(18-25)20-38-26-11-9-24(28(32)19-26)10-12-30(35)36/h3,6-7,9,11,16-19H,4-5,8,10,12-15,20H2,1-2H3,(H,35,36).

What are the key properties of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?

3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 519.61 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 11489259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).