2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C33H42N2O6 — CID 6190012

About 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6190012) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6190012
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C33H42N2O6/c1-4-40-29-23-26(12-14-28(29)41-20-15-24(2)3)31-30(27(36)13-11-25-9-6-5-7-10-25)32(37)33(38)35(31)17-8-16-34-18-21-39-22-19-34/h5-7,9-14,23-24,31,37H,4,8,15-22H2,1-3H3/b13-11+
• InChIKey: WXTDBLJQNMPRTE-ACCUITESSA-N
• XLogP: 5.21
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6190012) is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C.

What is the InChIKey of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is WXTDBLJQNMPRTE-ACCUITESSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-4-40-29-23-26(12-14-28(29)41-20-15-24(2)3)31-30(27(36)13-11-25-9-6-5-7-10-25)32(37)33(38)35(31)17-8-16-34-18-21-39-22-19-34/h5-7,9-14,23-24,31,37H,4,8,15-22H2,1-3H3/b13-11+.

What are the key properties of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 562.71 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6190012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).