2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H31ClO7 — CID 78002372

IUPAC2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C25H31ClO7/c1-4-31-15-7-5-13(6-8-15)9-14-10-16(23-17(19(14)26)11-25(2,3)33-23)24-22(30)21(29)20(28)18(12-27)32-24/h5-8,10,18,20-22,24,27-30H,4,9,11-12H2,1-3H3
InChIKeyVJGURHVAPVLTPZ-UHFFFAOYSA-N
MW478.97 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78002372) has the molecular formula C25H31ClO7 and a molecular weight of 478.97 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78002372
Molecular FormulaC25H31ClO7
Molecular Weight478.97 g/mol
Exact Mass478.18
IUPAC Name2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C25H31ClO7/c1-4-31-15-7-5-13(6-8-15)9-14-10-16(23-17(19(14)26)11-25(2,3)33-23)24-22(30)21(29)20(28)18(12-27)32-24/h5-8,10,18,20-22,24,27-30H,4,9,11-12H2,1-3H3
InChIKeyVJGURHVAPVLTPZ-UHFFFAOYSA-N
XLogP2.56
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410045
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3,3-dimethyl-2H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163918938
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410082
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410122
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110650
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123498421
(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-8-methyl-3,4-dihydro-2H-chromen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135377175

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78002372) is 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CC(C)(C)O3)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VJGURHVAPVLTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO7/c1-4-31-15-7-5-13(6-8-15)9-14-10-16(23-17(19(14)26)11-25(2,3)33-23)24-22(30)21(29)20(28)18(12-27)32-24/h5-8,10,18,20-22,24,27-30H,4,9,11-12H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 478.97 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78002372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).