1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C29H36N2O4 — CID 6189825

About 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189825) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189825
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C29H36N2O4/c1-4-5-9-20-35-24-15-10-14-23(21-24)27-26(25(32)17-16-22-12-7-6-8-13-22)28(33)29(34)31(27)19-11-18-30(2)3/h6-8,10,12-17,21,27,33H,4-5,9,11,18-20H2,1-3H3/b17-16+
• InChIKey: IBXFZMXCVZEQGT-WUKNDPDISA-N
• XLogP: 5.19
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189825) is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1.

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

The InChIKey is IBXFZMXCVZEQGT-WUKNDPDISA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-5-9-20-35-24-15-10-14-23(21-24)27-26(25(32)17-16-22-12-7-6-8-13-22)28(33)29(34)31(27)19-11-18-30(2)3/h6-8,10,12-17,21,27,33H,4-5,9,11,18-20H2,1-3H3/b17-16+.

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

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 476.62 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).