1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

C30H29FN2O7 — CID 18382399

About 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (PubChem CID 18382399) has the molecular formula C30H29FN2O7 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.

Molecular Properties

• Compound Name: 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
• PubChem CID: 18382399
• Molecular Formula: C30H29FN2O7
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.20
• IUPAC Name: 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
• SMILES: CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1cccc2c1OCCO2.O=C(O)C(=O)O
• InChI: InChI=1S/C28H27FN2O3.C2H2O4/c1-31(18-21-4-2-5-26-27(21)33-15-14-32-26)13-3-12-28(23-7-9-24(29)10-8-23)25-11-6-20(17-30)16-22(25)19-34-28;3-1(4)2(5)6/h2,4-11,16H,3,12-15,18-19H2,1H3;(H,3,4)(H,5,6)
• InChIKey: RENKFSXUWKNUDP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?

The IUPAC name of 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (CID 18382399) is 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.

What is the SMILES notation for 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?

The canonical SMILES for 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1cccc2c1OCCO2.O=C(O)C(=O)O.

What is the InChIKey of 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?

The InChIKey is RENKFSXUWKNUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3.C2H2O4/c1-31(18-21-4-2-5-26-27(21)33-15-14-32-26)13-3-12-28(23-7-9-24(29)10-8-23)25-11-6-20(17-30)16-22(25)19-34-28;3-1(4)2(5)6/h2,4-11,16H,3,12-15,18-19H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?

1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid has a molecular weight of 548.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is sourced from PubChem (CID 18382399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).