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

C29H34N2O5 — CID 6189829

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

1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189829) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189829
• Molecular Formula: C29H34N2O5
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC
• InChI: InChI=1S/C29H34N2O5/c1-5-19-36-24-16-14-22(20-25(24)35-6-2)27-26(23(32)15-13-21-11-8-7-9-12-21)28(33)29(34)31(27)18-10-17-30(3)4/h5,7-9,11-16,20,27,33H,1,6,10,17-19H2,2-4H3/b15-13+
• InChIKey: RMCGSITUEZXGAR-FYWRMAATSA-N
• XLogP: 4.58
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189829) is 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC.

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

The InChIKey is RMCGSITUEZXGAR-FYWRMAATSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-5-19-36-24-16-14-22(20-25(24)35-6-2)27-26(23(32)15-13-21-11-8-7-9-12-21)28(33)29(34)31(27)18-10-17-30(3)4/h5,7-9,11-16,20,27,33H,1,6,10,17-19H2,2-4H3/b15-13+.

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

1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 490.60 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).