2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C31H32N2O5 — CID 4697400

About 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 4697400) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 4697400
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC
• InChI: InChI=1S/C31H32N2O5/c1-3-5-18-38-26-16-14-24(19-27(26)37-4-2)29-28(25(34)15-13-22-10-7-6-8-11-22)30(35)31(36)33(29)21-23-12-9-17-32-20-23/h6-17,19-20,29,35H,3-5,18,21H2,1-2H3
• InChIKey: QSTPERGBDGKWOO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.84
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-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 4697400) is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC.

What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is QSTPERGBDGKWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-3-5-18-38-26-16-14-24(19-27(26)37-4-2)29-28(25(34)15-13-22-10-7-6-8-11-22)30(35)31(36)33(29)21-23-12-9-17-32-20-23/h6-17,19-20,29,35H,3-5,18,21H2,1-2H3.

What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 512.61 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).