1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C24H23Cl2NO5 — CID 108762660

About 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762660) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108762660
• Molecular Formula: C24H23Cl2NO5
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.10
• IUPAC Name: 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1ccc2c(c1OC)OC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC1)CC2=O
• InChI: InChI=1S/C24H23Cl2NO5/c1-30-20-7-6-17-19(28)14-24(32-22(17)23(20)31-2)9-11-27(12-10-24)21(29)8-4-15-3-5-16(25)13-18(15)26/h3-8,13H,9-12,14H2,1-2H3/b8-4+
• InChIKey: GSIARWGQPODJHG-XBXARRHUSA-N
• XLogP: 5.05
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762660) is 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC1)CC2=O.

What is the InChIKey of 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is GSIARWGQPODJHG-XBXARRHUSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-30-20-7-6-17-19(28)14-24(32-22(17)23(20)31-2)9-11-27(12-10-24)21(29)8-4-15-3-5-16(25)13-18(15)26/h3-8,13H,9-12,14H2,1-2H3/b8-4+.

What are the key properties of 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 476.36 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).