1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol

C19H18O5 — CID 45360151

IUPAC1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
SMILESCc1c(-c2ccc3c(c2)OCO3)oc2ccc(C(O)C(C)O)cc12
InChIInChI=1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3
InChIKeyBAUXUWNOTMKKET-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.55
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol

1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol (PubChem CID 45360151) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
PubChem CID45360151
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
SMILESCc1c(-c2ccc3c(c2)OCO3)oc2ccc(C(O)C(C)O)cc12
InChIInChI=1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3
InChIKeyBAUXUWNOTMKKET-UHFFFAOYSA-N
XLogP3.55
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol (CID 45360151) is 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol is Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C(O)C(C)O)cc12.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol?
The InChIKey is BAUXUWNOTMKKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol?
1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol has a molecular weight of 326.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol is sourced from PubChem (CID 45360151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).