5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol

C18H14O5 — CID 139707387

IUPAC5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol
SMILESC#CC(O)(c1ccc2oc(O)c(O)c2c1)c1ccccc1OC
InChIInChI=1S/C18H14O5/c1-3-18(21,13-6-4-5-7-15(13)22-2)11-8-9-14-12(10-11)16(19)17(20)23-14/h1,4-10,19-21H,2H3
InChIKeyYXBDQYISOSHGLO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.72
Rot. Bonds3

About 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol

5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol (PubChem CID 139707387) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol.

Molecular Properties

Compound Name5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol
PubChem CID139707387
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol
SMILESC#CC(O)(c1ccc2oc(O)c(O)c2c1)c1ccccc1OC
InChIInChI=1S/C18H14O5/c1-3-18(21,13-6-4-5-7-15(13)22-2)11-8-9-14-12(10-11)16(19)17(20)23-14/h1,4-10,19-21H,2H3
InChIKeyYXBDQYISOSHGLO-UHFFFAOYSA-N
XLogP2.72
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol?
The IUPAC name of 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol (CID 139707387) is 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol.
What is the SMILES notation for 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol?
The canonical SMILES for 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol is C#CC(O)(c1ccc2oc(O)c(O)c2c1)c1ccccc1OC.
What is the InChIKey of 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol?
The InChIKey is YXBDQYISOSHGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-3-18(21,13-6-4-5-7-15(13)22-2)11-8-9-14-12(10-11)16(19)17(20)23-14/h1,4-10,19-21H,2H3.
What are the key properties of 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol?
5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol has a molecular weight of 310.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-1-(2-methoxyphenyl)prop-2-ynyl]-1-benzofuran-2,3-diol is sourced from PubChem (CID 139707387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).