1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C25H28ClNO4 — CID 108762595

About 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762595) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108762595
• Molecular Formula: C25H28ClNO4
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.17
• IUPAC Name: 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(C)c2c(c1)OC1(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC1)CC2=O
• InChI: InChI=1S/C25H28ClNO4/c1-17-14-18(2)24-21(28)16-25(31-22(24)15-17)9-11-27(12-10-25)23(29)4-3-13-30-20-7-5-19(26)6-8-20/h5-8,14-15H,3-4,9-13,16H2,1-2H3
• InChIKey: DCUYZTMGQSQLRE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762595) is 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC1)CC2=O.

What is the InChIKey of 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is DCUYZTMGQSQLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-17-14-18(2)24-21(28)16-25(31-22(24)15-17)9-11-27(12-10-25)23(29)4-3-13-30-20-7-5-19(26)6-8-20/h5-8,14-15H,3-4,9-13,16H2,1-2H3.

What are the key properties of 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 441.96 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).