6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid

C33H33NO4 — CID 121270749

About 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270749) has the molecular formula C33H33NO4 and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
• PubChem CID: 121270749
• Molecular Formula: C33H33NO4
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.25
• IUPAC Name: 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccc3ccccc23)cc1)C1CC1
• InChI: InChI=1S/C33H33NO4/c35-32(36)15-2-1-7-22-38-31-14-6-4-10-27(31)23-34(28-20-21-28)33(37)26-18-16-25(17-19-26)30-13-8-11-24-9-3-5-12-29(24)30/h3-6,8-14,16-19,28H,1-2,7,15,20-23H2,(H,35,36)/i23D2
• InChIKey: CGBJTUMKRFCROG-RVWBZSOGSA-N
• XLogP: 7.34
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	7.34
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-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid (CID 121270749) is 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccc3ccccc23)cc1)C1CC1.

What is the InChIKey of 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?

The InChIKey is CGBJTUMKRFCROG-RVWBZSOGSA-N. The full InChI is InChI=1S/C33H33NO4/c35-32(36)15-2-1-7-22-38-31-14-6-4-10-27(31)23-34(28-20-21-28)33(37)26-18-16-25(17-19-26)30-13-8-11-24-9-3-5-12-29(24)30/h3-6,8-14,16-19,28H,1-2,7,15,20-23H2,(H,35,36)/i23D2.

What are the key properties of 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?

6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 509.64 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).