2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C29H29NO5 — CID 67992498

About 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67992498) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 67992498
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: Cc1ccc(N2Cc3c(OCCCOc4ccc5c(c4)CCC5CC(=O)O)cccc3C2=O)cc1
• InChI: InChI=1S/C29H29NO5/c1-19-6-10-22(11-7-19)30-18-26-25(29(30)33)4-2-5-27(26)35-15-3-14-34-23-12-13-24-20(16-23)8-9-21(24)17-28(31)32/h2,4-7,10-13,16,21H,3,8-9,14-15,17-18H2,1H3,(H,31,32)
• InChIKey: RUQBXRHBVFLCPV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.51
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 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67992498) is 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1ccc(N2Cc3c(OCCCOc4ccc5c(c4)CCC5CC(=O)O)cccc3C2=O)cc1.

What is the InChIKey of 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is RUQBXRHBVFLCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-19-6-10-22(11-7-19)30-18-26-25(29(30)33)4-2-5-27(26)35-15-3-14-34-23-12-13-24-20(16-23)8-9-21(24)17-28(31)32/h2,4-7,10-13,16,21H,3,8-9,14-15,17-18H2,1H3,(H,31,32).

What are the key properties of 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 471.55 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67992498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).