5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one

C27H33NO4 — CID 132524619

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 132524619) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one
• PubChem CID: 132524619
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one
• SMILES: COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1ccc(O)cc1)C2=O
• InChI: InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+
• InChIKey: FLSSXXIBSVDSKS-UFWORHAWSA-N
• XLogP: 5.54
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one?

The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one (CID 132524619) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one.

What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one?

The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one is COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1ccc(O)cc1)C2=O.

What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one?

The InChIKey is FLSSXXIBSVDSKS-UFWORHAWSA-N. The full InChI is InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+.

What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one?

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 435.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 132524619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).