5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol

C25H30O3 — CID 155724425

IUPAC5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol
SMILESC/C(=C\CC(C)(C)c1c(O)cc(-c2cc3ccccc3o2)cc1O)CC(C)C
InChIInChI=1S/C25H30O3/c1-16(2)12-17(3)10-11-25(4,5)24-20(26)13-19(14-21(24)27)23-15-18-8-6-7-9-22(18)28-23/h6-10,13-16,26-27H,11-12H2,1-5H3/b17-10+
InChIKeyUYTICTRLOOQGHL-LICLKQGHSA-N
MW378.51 g/mol
LogP7.17
Rot. Bonds6

About 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol

5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol (PubChem CID 155724425) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol
PubChem CID155724425
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol
SMILESC/C(=C\CC(C)(C)c1c(O)cc(-c2cc3ccccc3o2)cc1O)CC(C)C
InChIInChI=1S/C25H30O3/c1-16(2)12-17(3)10-11-25(4,5)24-20(26)13-19(14-21(24)27)23-15-18-8-6-7-9-22(18)28-23/h6-10,13-16,26-27H,11-12H2,1-5H3/b17-10+
InChIKeyUYTICTRLOOQGHL-LICLKQGHSA-N
XLogP7.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol?
The IUPAC name of 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol (CID 155724425) is 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol?
The canonical SMILES for 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol is C/C(=C\CC(C)(C)c1c(O)cc(-c2cc3ccccc3o2)cc1O)CC(C)C.
What is the InChIKey of 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol?
The InChIKey is UYTICTRLOOQGHL-LICLKQGHSA-N. The full InChI is InChI=1S/C25H30O3/c1-16(2)12-17(3)10-11-25(4,5)24-20(26)13-19(14-21(24)27)23-15-18-8-6-7-9-22(18)28-23/h6-10,13-16,26-27H,11-12H2,1-5H3/b17-10+.
What are the key properties of 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol?
5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol has a molecular weight of 378.51 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-2-[(E)-2,5,7-trimethyloct-4-en-2-yl]benzene-1,3-diol is sourced from PubChem (CID 155724425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).