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

C24H24ClNO5 — CID 108762658

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

1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762658) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108762658
• Molecular Formula: C24H24ClNO5
• Molecular Weight: 441.91 g/mol
• Exact Mass: 441.13
• IUPAC Name: 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1ccc2c(c1OC)OC1(CCN(C(=O)/C=C/c3cccc(Cl)c3)CC1)CC2=O
• InChI: InChI=1S/C24H24ClNO5/c1-29-20-8-7-18-19(27)15-24(31-22(18)23(20)30-2)10-12-26(13-11-24)21(28)9-6-16-4-3-5-17(25)14-16/h3-9,14H,10-13,15H2,1-2H3/b9-6+
• InChIKey: MMXRXGBEYAJEFQ-RMKNXTFCSA-N
• XLogP: 4.40
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.91
LogP ≤ 5	4.40
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-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762658) is 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

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

The canonical SMILES for 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)/C=C/c3cccc(Cl)c3)CC1)CC2=O.

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

The InChIKey is MMXRXGBEYAJEFQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-29-20-8-7-18-19(27)15-24(31-22(18)23(20)30-2)10-12-26(13-11-24)21(28)9-6-16-4-3-5-17(25)14-16/h3-9,14H,10-13,15H2,1-2H3/b9-6+.

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

1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 441.91 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).