4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C22H31NO7 — CID 108702788

About 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702788) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108702788
• Molecular Formula: C22H31NO7
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.21
• IUPAC Name: 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C22H31NO7/c1-7-15(24)18-19(14-11-16(27-4)21(29-6)17(12-14)28-5)23(22(26)20(18)25)9-8-10-30-13(2)3/h11-13,19,25H,7-10H2,1-6H3
• InChIKey: HLKLSIQGSANERZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108702788) is 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is HLKLSIQGSANERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7/c1-7-15(24)18-19(14-11-16(27-4)21(29-6)17(12-14)28-5)23(22(26)20(18)25)9-8-10-30-13(2)3/h11-13,19,25H,7-10H2,1-6H3.

What are the key properties of 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 421.49 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).