4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol

C27H32O3 — CID 167430937

About 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol

4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol (PubChem CID 167430937) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol
• PubChem CID: 167430937
• Molecular Formula: C27H32O3
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.24
• IUPAC Name: 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol
• SMILES: CCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cc2ccccc2o1
• InChI: InChI=1S/C27H32O3/c1-5-9-21-16-23(28)22(15-14-19(4)11-8-10-18(2)3)27(29)26(21)25-17-20-12-6-7-13-24(20)30-25/h6-7,10,12-14,16-17,28-29H,5,8-9,11,15H2,1-4H3
• InChIKey: HWVRVSPPRMNOMC-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol?

The IUPAC name of 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol (CID 167430937) is 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol?

The canonical SMILES for 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol is CCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cc2ccccc2o1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol?

The InChIKey is HWVRVSPPRMNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-5-9-21-16-23(28)22(15-14-19(4)11-8-10-18(2)3)27(29)26(21)25-17-20-12-6-7-13-24(20)30-25/h6-7,10,12-14,16-17,28-29H,5,8-9,11,15H2,1-4H3.

What are the key properties of 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol?

4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol has a molecular weight of 404.55 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol is sourced from PubChem (CID 167430937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).