1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C29H29NO5 — CID 6190176

About 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6190176) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6190176
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C29H29NO5/c1-2-3-7-18-34-23-15-13-22(14-16-23)27-26(25(31)17-12-21-9-5-4-6-10-21)28(32)29(33)30(27)20-24-11-8-19-35-24/h4-6,8-17,19,27,32H,2-3,7,18,20H2,1H3/b17-12+
• InChIKey: ACDZHLNONHBGMC-SFQUDFHCSA-N
• XLogP: 6.03
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	6.03
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 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6190176) is 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is ACDZHLNONHBGMC-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H29NO5/c1-2-3-7-18-34-23-15-13-22(14-16-23)27-26(25(31)17-12-21-9-5-4-6-10-21)28(32)29(33)30(27)20-24-11-8-19-35-24/h4-6,8-17,19,27,32H,2-3,7,18,20H2,1H3/b17-12+.

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

1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 471.55 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-4-hydroxy-2-(4-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6190176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).