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

C23H25ClO6 — CID 78089067

IUPAC2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=Cc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCO3)cc1
InChIInChI=1S/C23H25ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(22-15(18(14)24)7-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h2-6,10,17,19-21,23,25-28H,1,7-9,11H2
InChIKeyNECLWLVKBYUSPT-UHFFFAOYSA-N
MW432.90 g/mol
LogP2.02
Rot. Bonds5

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

2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78089067) has the molecular formula C23H25ClO6 and a molecular weight of 432.90 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78089067
Molecular FormulaC23H25ClO6
Molecular Weight432.90 g/mol
Exact Mass432.13
IUPAC Name2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=Cc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCO3)cc1
InChIInChI=1S/C23H25ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(22-15(18(14)24)7-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h2-6,10,17,19-21,23,25-28H,1,7-9,11H2
InChIKeyNECLWLVKBYUSPT-UHFFFAOYSA-N
XLogP2.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
(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
(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410099
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71502611
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-[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-[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-(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-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076863
(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-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78089067) is 2-[4-chloro-5-[(4-ethenylphenyl)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-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=Cc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)CCO3)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NECLWLVKBYUSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(22-15(18(14)24)7-8-29-22)23-21(28)20(27)19(26)17(11-25)30-23/h2-6,10,17,19-21,23,25-28H,1,7-9,11H2.
What are the key properties of 2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 432.90 g/mol, XLogP of 2.02, 5 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-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).