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

C21H22Cl2O6 — CID 78002472

IUPAC2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(Cl)cc3)c(Cl)c3c2OCC3)C(O)C(O)C1O
InChIInChI=1S/C21H22Cl2O6/c22-12-3-1-10(2-4-12)7-11-8-14(20-13(16(11)23)5-6-28-20)21-19(27)18(26)17(25)15(9-24)29-21/h1-4,8,15,17-19,21,24-27H,5-7,9H2
InChIKeyOCHAHJACSYWARL-UHFFFAOYSA-N
MW441.31 g/mol
LogP2.03
Rot. Bonds4

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

2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78002472) has the molecular formula C21H22Cl2O6 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78002472
Molecular FormulaC21H22Cl2O6
Molecular Weight441.31 g/mol
Exact Mass440.08
IUPAC Name2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(Cl)cc3)c(Cl)c3c2OCC3)C(O)C(O)C1O
InChIInChI=1S/C21H22Cl2O6/c22-12-3-1-10(2-4-12)7-11-8-14(20-13(16(11)23)5-6-28-20)21-19(27)18(26)17(25)15(9-24)29-21/h1-4,8,15,17-19,21,24-27H,5-7,9H2
InChIKeyOCHAHJACSYWARL-UHFFFAOYSA-N
XLogP2.03
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089067
2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011519
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473139
(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
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile
CID 78002426
2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002342
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171068562

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78002472) is 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2cc(Cc3ccc(Cl)cc3)c(Cl)c3c2OCC3)C(O)C(O)C1O.
What is the InChIKey of 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OCHAHJACSYWARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O6/c22-12-3-1-10(2-4-12)7-11-8-14(20-13(16(11)23)5-6-28-20)21-19(27)18(26)17(25)15(9-24)29-21/h1-4,8,15,17-19,21,24-27H,5-7,9H2.
What are the key properties of 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 441.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).