5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H29NO4 — CID 123476654

About 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 123476654) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 123476654
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• SMILES: CC(C)(Cc1ccc2ccccc2c1)NCCCOc1ccc2c(c1)C1C(O2)C1C(=O)O
• InChI: InChI=1S/C27H29NO4/c1-27(2,16-17-8-9-18-6-3-4-7-19(18)14-17)28-12-5-13-31-20-10-11-22-21(15-20)23-24(26(29)30)25(23)32-22/h3-4,6-11,14-15,23-25,28H,5,12-13,16H2,1-2H3,(H,29,30)
• InChIKey: SDWRACHWZBZETF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The IUPAC name of 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 123476654) is 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

What is the SMILES notation for 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The canonical SMILES for 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CC(C)(Cc1ccc2ccccc2c1)NCCCOc1ccc2c(c1)C1C(O2)C1C(=O)O.

What is the InChIKey of 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The InChIKey is SDWRACHWZBZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-27(2,16-17-8-9-18-6-3-4-7-19(18)14-17)28-12-5-13-31-20-10-11-22-21(15-20)23-24(26(29)30)25(23)32-22/h3-4,6-11,14-15,23-25,28H,5,12-13,16H2,1-2H3,(H,29,30).

What are the key properties of 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 123476654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).