5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid

C31H40N2O4 — CID 24945674

About 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid

5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 24945674) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
• PubChem CID: 24945674
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H40N2O4/c1-4-5-9-27-32-31(19-6-7-20-31)28(34)33(27)22-23-10-12-24(13-11-23)25-14-16-26(17-15-25)37-21-8-18-30(2,3)29(35)36/h10-17H,4-9,18-22H2,1-3H3,(H,35,36)
• InChIKey: DJUWWJDZSSKTOW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid (CID 24945674) is 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1.

What is the InChIKey of 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid?

The InChIKey is DJUWWJDZSSKTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-4-5-9-27-32-31(19-6-7-20-31)28(34)33(27)22-23-10-12-24(13-11-23)25-14-16-26(17-15-25)37-21-8-18-30(2,3)29(35)36/h10-17H,4-9,18-22H2,1-3H3,(H,35,36).

What are the key properties of 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid?

5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 504.67 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 24945674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).