2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C29H35NO6 — CID 4711413

About 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4711413) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4711413
• Molecular Formula: C29H35NO6
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOC)cc1OCC
• InChI: InChI=1S/C29H35NO6/c1-4-6-10-18-36-24-16-14-22(20-25(24)35-5-2)27-26(28(32)29(33)30(27)17-19-34-3)23(31)15-13-21-11-8-7-9-12-21/h7-9,11-16,20,27,32H,4-6,10,17-19H2,1-3H3
• InChIKey: HKTSEOGSBWFXLP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4711413) is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOC)cc1OCC.

What is the InChIKey of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is HKTSEOGSBWFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-4-6-10-18-36-24-16-14-22(20-25(24)35-5-2)27-26(28(32)29(33)30(27)17-19-34-3)23(31)15-13-21-11-8-7-9-12-21/h7-9,11-16,20,27,32H,4-6,10,17-19H2,1-3H3.

What are the key properties of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 493.60 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4711413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).