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

C30H37NO6 — CID 4697187

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

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697187) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697187
• Molecular Formula: C30H37NO6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.26
• IUPAC Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC)ccc1OCCC(C)C
• InChI: InChI=1S/C30H37NO6/c1-5-36-26-20-23(13-15-25(26)37-19-16-21(2)3)28-27(24(32)14-12-22-10-7-6-8-11-22)29(33)30(34)31(28)17-9-18-35-4/h6-8,10-15,20-21,28,33H,5,9,16-19H2,1-4H3
• InChIKey: NJTMJBIPAHBDBS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.52
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-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697187) is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(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-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC)ccc1OCCC(C)C.

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

The InChIKey is NJTMJBIPAHBDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-5-36-26-20-23(13-15-25(26)37-19-16-21(2)3)28-27(24(32)14-12-22-10-7-6-8-11-22)29(33)30(34)31(28)17-9-18-35-4/h6-8,10-15,20-21,28,33H,5,9,16-19H2,1-4H3.

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

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 507.63 g/mol, XLogP of 5.52, 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-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).