6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H24N2O5 — CID 108734604

About 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108734604) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108734604
• Molecular Formula: C24H24N2O5
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.17
• IUPAC Name: 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC1)O2
• InChI: InChI=1S/C24H24N2O5/c1-16-13-17(2)23-20(14-16)21(27)15-24(31-23)9-11-25(12-10-24)22(28)8-5-18-3-6-19(7-4-18)26(29)30/h3-8,13-14H,9-12,15H2,1-2H3/b8-5+
• InChIKey: JQDVJPYQJNQNKN-VMPITWQZSA-N
• XLogP: 4.25
• TPSA: 89.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108734604) is 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC1)O2.

What is the InChIKey of 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is JQDVJPYQJNQNKN-VMPITWQZSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-13-17(2)23-20(14-16)21(27)15-24(31-23)9-11-25(12-10-24)22(28)8-5-18-3-6-19(7-4-18)26(29)30/h3-8,13-14H,9-12,15H2,1-2H3/b8-5+.

What are the key properties of 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 420.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108734604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).