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

C26H30N2O4 — CID 4697329

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

1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697329) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697329
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1cccc(OC)c1
• InChI: InChI=1S/C26H30N2O4/c1-4-27(5-2)16-17-28-24(20-12-9-13-21(18-20)32-3)23(25(30)26(28)31)22(29)15-14-19-10-7-6-8-11-19/h6-15,18,24,30H,4-5,16-17H2,1-3H3
• InChIKey: GKKBYKVVZOMSAN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	4.01
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-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697329) is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1cccc(OC)c1.

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

The InChIKey is GKKBYKVVZOMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-27(5-2)16-17-28-24(20-12-9-13-21(18-20)32-3)23(25(30)26(28)31)22(29)15-14-19-10-7-6-8-11-19/h6-15,18,24,30H,4-5,16-17H2,1-3H3.

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

1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 434.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).