5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C23H24N2O7 — CID 108726279

About 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726279) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108726279
• Molecular Formula: C23H24N2O7
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.16
• IUPAC Name: 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC1)CC2=O
• InChI: InChI=1S/C23H24N2O7/c1-14-10-15(4-5-17(14)25(28)29)22(27)24-8-6-23(7-9-24)13-18(26)21-19(31-3)11-16(30-2)12-20(21)32-23/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: XWERWEOXVHNONT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726279) is 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC1)CC2=O.

What is the InChIKey of 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is XWERWEOXVHNONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-14-10-15(4-5-17(14)25(28)29)22(27)24-8-6-23(7-9-24)13-18(26)21-19(31-3)11-16(30-2)12-20(21)32-23/h4-5,10-12H,6-9,13H2,1-3H3.

What are the key properties of 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 440.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).