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

C25H27NO6 — CID 5055652

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

2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 5055652) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 5055652
• Molecular Formula: C25H27NO6
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.18
• IUPAC Name: 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1
• InChI: InChI=1S/C25H27NO6/c1-2-32-20-11-9-19(10-12-20)23-22(21(28)13-8-18-6-4-3-5-7-18)24(29)25(30)26(23)14-16-31-17-15-27/h3-13,23,27,29H,2,14-17H2,1H3
• InChIKey: LDNIJEXFVPKVTG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
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-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 5055652) is 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1.

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

The InChIKey is LDNIJEXFVPKVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-2-32-20-11-9-19(10-12-20)23-22(21(28)13-8-18-6-4-3-5-7-18)24(29)25(30)26(23)14-16-31-17-15-27/h3-13,23,27,29H,2,14-17H2,1H3.

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

2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 437.49 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5055652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).