6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid

C28H33NO6 — CID 121270582

About 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid (PubChem CID 121270582) has the molecular formula C28H33NO6 and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
• PubChem CID: 121270582
• Molecular Formula: C28H33NO6
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
• SMILES: [2H]C(C)(C)N(Cc1cc(OC)ccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C28H33NO6/c1-20(2)29(28(32)22-12-10-21(11-13-22)25-8-7-17-35-25)19-23-18-24(33-3)14-15-26(23)34-16-6-4-5-9-27(30)31/h7-8,10-15,17-18,20H,4-6,9,16,19H2,1-3H3,(H,30,31)/i20D
• InChIKey: OWZGUPISVMEALN-YVHRXSIGSA-N
• XLogP: 6.03
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid (CID 121270582) is 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1cc(OC)ccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.

What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid?

The InChIKey is OWZGUPISVMEALN-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H33NO6/c1-20(2)29(28(32)22-12-10-21(11-13-22)25-8-7-17-35-25)19-23-18-24(33-3)14-15-26(23)34-16-6-4-5-9-27(30)31/h7-8,10-15,17-18,20H,4-6,9,16,19H2,1-3H3,(H,30,31)/i20D.

What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid?

6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid has a molecular weight of 480.58 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid is sourced from PubChem (CID 121270582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).