1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C25H28N2O4 — CID 4697200

About 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697200) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697200
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C25H28N2O4/c1-4-31-20-13-11-19(12-14-20)23-22(21(28)15-10-18-8-6-5-7-9-18)24(29)25(30)27(23)17-16-26(2)3/h5-15,23,29H,4,16-17H2,1-3H3
• InChIKey: VYUZGPPWKOPOCI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
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-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697200) is 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is VYUZGPPWKOPOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-31-20-13-11-19(12-14-20)23-22(21(28)15-10-18-8-6-5-7-9-18)24(29)25(30)27(23)17-16-26(2)3/h5-15,23,29H,4,16-17H2,1-3H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 420.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).