6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

C31H35NO4 — CID 121270626

About 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270626) has the molecular formula C31H35NO4 and a molecular weight of 486.63 g/mol. Its IUPAC name is 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270626
• Molecular Formula: C31H35NO4
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.26
• IUPAC Name: 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3c(C)cccc3C)cc2)CC1
• InChI: InChI=1S/C31H35NO4/c1-22-9-8-10-23(2)30(22)24-14-16-25(17-15-24)31(35)32(27-18-19-27)21-26-11-5-6-12-28(26)36-20-7-3-4-13-29(33)34/h5-6,8-12,14-17,27H,3-4,7,13,18-21H2,1-2H3,(H,33,34)/i27D
• InChIKey: WBYSHJOGBBLGSM-BPVCDHNKSA-N
• XLogP: 6.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 121270626) is 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3c(C)cccc3C)cc2)CC1.

What is the InChIKey of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

The InChIKey is WBYSHJOGBBLGSM-BPVCDHNKSA-N. The full InChI is InChI=1S/C31H35NO4/c1-22-9-8-10-23(2)30(22)24-14-16-25(17-15-24)31(35)32(27-18-19-27)21-26-11-5-6-12-28(26)36-20-7-3-4-13-29(33)34/h5-6,8-12,14-17,27H,3-4,7,13,18-21H2,1-2H3,(H,33,34)/i27D.

What are the key properties of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?

6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 486.63 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).