methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate

C18H16O5 — CID 23517380

IUPACmethyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate
SMILESCOC(=O)CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C18H16O5/c1-22-17(21)7-4-12-8-15(20)9-13-10-16(23-18(12)13)11-2-5-14(19)6-3-11/h2-3,5-6,8-10,19-20H,4,7H2,1H3
InChIKeyBJAKZZOGHIHKLA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate

methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate (PubChem CID 23517380) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate
PubChem CID23517380
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate
SMILESCOC(=O)CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C18H16O5/c1-22-17(21)7-4-12-8-15(20)9-13-10-16(23-18(12)13)11-2-5-14(19)6-3-11/h2-3,5-6,8-10,19-20H,4,7H2,1H3
InChIKeyBJAKZZOGHIHKLA-UHFFFAOYSA-N
XLogP3.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate?
The IUPAC name of methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate (CID 23517380) is methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate.
What is the SMILES notation for methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate?
The canonical SMILES for methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate is COC(=O)CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12.
What is the InChIKey of methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate?
The InChIKey is BJAKZZOGHIHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-22-17(21)7-4-12-8-15(20)9-13-10-16(23-18(12)13)11-2-5-14(19)6-3-11/h2-3,5-6,8-10,19-20H,4,7H2,1H3.
What are the key properties of methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate?
methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate has a molecular weight of 312.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]propanoate is sourced from PubChem (CID 23517380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).