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

C24H23Cl2NO3 — CID 108757959

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

1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108757959) has the molecular formula C24H23Cl2NO3 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108757959
• Molecular Formula: C24H23Cl2NO3
• Molecular Weight: 444.36 g/mol
• Exact Mass: 443.11
• IUPAC Name: 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC1)O2
• InChI: InChI=1S/C24H23Cl2NO3/c1-15-11-16(2)23-19(12-15)21(28)14-24(30-23)7-9-27(10-8-24)22(29)6-4-17-3-5-18(25)13-20(17)26/h3-6,11-13H,7-10,14H2,1-2H3/b6-4+
• InChIKey: IGJUSSPWCIRSGS-GQCTYLIASA-N
• XLogP: 5.65
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108757959) is 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

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

The canonical SMILES for 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC1)O2.

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

The InChIKey is IGJUSSPWCIRSGS-GQCTYLIASA-N. The full InChI is InChI=1S/C24H23Cl2NO3/c1-15-11-16(2)23-19(12-15)21(28)14-24(30-23)7-9-27(10-8-24)22(29)6-4-17-3-5-18(25)13-20(17)26/h3-6,11-13H,7-10,14H2,1-2H3/b6-4+.

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

1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 444.36 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108757959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).