2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23FO6 — CID 123988798

IUPAC2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc3c(c(Cc4ccc(F)cc4)c2)OCC3)C(O)C(O)C1O
InChIInChI=1S/C21H23FO6/c22-15-3-1-11(2-4-15)7-13-9-14(8-12-5-6-27-20(12)13)21-19(26)18(25)17(24)16(10-23)28-21/h1-4,8-9,16-19,21,23-26H,5-7,10H2
InChIKeyOGXASPITJFEADK-UHFFFAOYSA-N
MW390.41 g/mol
LogP0.87
Rot. Bonds4

About 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123988798) has the molecular formula C21H23FO6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123988798
Molecular FormulaC21H23FO6
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Name2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc3c(c(Cc4ccc(F)cc4)c2)OCC3)C(O)C(O)C1O
InChIInChI=1S/C21H23FO6/c22-15-3-1-11(2-4-15)7-13-9-14(8-12-5-6-27-20(12)13)21-19(26)18(25)17(24)16(10-23)28-21/h1-4,8-9,16-19,21,23-26H,5-7,10H2
InChIKeyOGXASPITJFEADK-UHFFFAOYSA-N
XLogP0.87
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[7-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-yl]oxane-3,4,5-triol
CID 123744582
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126647134
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123988798) is 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2cc3c(c(Cc4ccc(F)cc4)c2)OCC3)C(O)C(O)C1O.
What is the InChIKey of 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OGXASPITJFEADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO6/c22-15-3-1-11(2-4-15)7-13-9-14(8-12-5-6-27-20(12)13)21-19(26)18(25)17(24)16(10-23)28-21/h1-4,8-9,16-19,21,23-26H,5-7,10H2.
What are the key properties of 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123988798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).