6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid

C26H27NO6 — CID 5346678

About 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid

6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid (PubChem CID 5346678) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
• PubChem CID: 5346678
• Molecular Formula: C26H27NO6
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
• SMILES: COc1ccccc1C1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCCCC(=O)O
• InChI: InChI=1S/C26H27NO6/c1-33-21-13-8-7-12-19(21)24-23(20(28)16-15-18-10-4-2-5-11-18)25(31)26(32)27(24)17-9-3-6-14-22(29)30/h2,4-5,7-8,10-13,15-16,24,31H,3,6,9,14,17H2,1H3,(H,29,30)/b16-15+
• InChIKey: VWRQZICNWDVWJO-FOCLMDBBSA-N
• XLogP: 4.32
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?

The IUPAC name of 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid (CID 5346678) is 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid is COc1ccccc1C1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCCCC(=O)O.

What is the InChIKey of 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?

The InChIKey is VWRQZICNWDVWJO-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H27NO6/c1-33-21-13-8-7-12-19(21)24-23(20(28)16-15-18-10-4-2-5-11-18)25(31)26(32)27(24)17-9-3-6-14-22(29)30/h2,4-5,7-8,10-13,15-16,24,31H,3,6,9,14,17H2,1H3,(H,29,30)/b16-15+.

What are the key properties of 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid?

6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid has a molecular weight of 449.50 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 5346678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).