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

C28H35NO7 — CID 108702805

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

4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702805) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108702805
• Molecular Formula: C28H35NO7
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.24
• IUPAC Name: 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc(OC)c1OC
• InChI: InChI=1S/C28H35NO7/c1-18(2)36-15-9-14-29-25(20-16-22(33-3)27(35-5)23(17-20)34-4)24(26(31)28(29)32)21(30)13-12-19-10-7-6-8-11-19/h6-8,10-11,16-18,25,31H,9,12-15H2,1-5H3
• InChIKey: OKIIXARXGHRBMS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.42
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-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108702805) is 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc(OC)c1OC.

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

The InChIKey is OKIIXARXGHRBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-18(2)36-15-9-14-29-25(20-16-22(33-3)27(35-5)23(17-20)34-4)24(26(31)28(29)32)21(30)13-12-19-10-7-6-8-11-19/h6-8,10-11,16-18,25,31H,9,12-15H2,1-5H3.

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

4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 497.59 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).