4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one

C26H29NO5 — CID 6189906

About 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 6189906) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 6189906
• Molecular Formula: C26H29NO5
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.20
• IUPAC Name: 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC)cc1
• InChI: InChI=1S/C26H29NO5/c1-3-17-32-21-13-11-20(12-14-21)24-23(22(28)15-10-19-8-5-4-6-9-19)25(29)26(30)27(24)16-7-18-31-2/h4-6,8-15,24,29H,3,7,16-18H2,1-2H3/b15-10+
• InChIKey: NOAMTQXAVYPCNR-XNTDXEJSSA-N
• XLogP: 4.49
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (CID 6189906) is 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC)cc1.

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

The InChIKey is NOAMTQXAVYPCNR-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-17-32-21-13-11-20(12-14-21)24-23(22(28)15-10-19-8-5-4-6-9-19)25(29)26(30)27(24)16-7-18-31-2/h4-6,8-15,24,29H,3,7,16-18H2,1-2H3/b15-10+.

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

4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 435.52 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).