5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

C19H18O4 — CID 42605184

IUPAC5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12
InChIInChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3
InChIKeyPMSZSXKBGUQXFG-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.73
Rot. Bonds3

About 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol (PubChem CID 42605184) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
PubChem CID42605184
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12
InChIInChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3
InChIKeyPMSZSXKBGUQXFG-UHFFFAOYSA-N
XLogP4.73
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The IUPAC name of 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol (CID 42605184) is 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The canonical SMILES for 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol is CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12.
What is the InChIKey of 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The InChIKey is PMSZSXKBGUQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3.
What are the key properties of 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol has a molecular weight of 310.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol is sourced from PubChem (CID 42605184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).