6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C28H28ClNO4 — CID 108750353

About 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108750353) has the molecular formula C28H28ClNO4 and a molecular weight of 477.99 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108750353
• Molecular Formula: C28H28ClNO4
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.17
• IUPAC Name: 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(Cl)cc2c1OC1(CCN(C(=O)CCCOc3ccc4ccccc4c3)CC1)CC2=O
• InChI: InChI=1S/C28H28ClNO4/c1-19-15-22(29)17-24-25(31)18-28(34-27(19)24)10-12-30(13-11-28)26(32)7-4-14-33-23-9-8-20-5-2-3-6-21(20)16-23/h2-3,5-6,8-9,15-17H,4,7,10-14,18H2,1H3
• InChIKey: TWHTWTMRMZFNLY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.99
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 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108750353) is 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)CCCOc3ccc4ccccc4c3)CC1)CC2=O.

What is the InChIKey of 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is TWHTWTMRMZFNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4/c1-19-15-22(29)17-24-25(31)18-28(34-27(19)24)10-12-30(13-11-28)26(32)7-4-14-33-23-9-8-20-5-2-3-6-21(20)16-23/h2-3,5-6,8-9,15-17H,4,7,10-14,18H2,1H3.

What are the key properties of 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 477.99 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108750353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).