(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane

C25H31ClN2O5 — CID 143726250

IUPAC(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
SMILESCC.Cn1cncc1Oc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClN2O5.C2H6/c1-26-13-25-11-22(26)30-17-5-2-14(3-6-17)8-16-9-15(4-7-18(16)24)20-10-19(28)23(29)21(12-27)31-20;1-2/h2-7,9,11,13,19-21,23,27-29H,8,10,12H2,1H3;1-2H3/t19-,20-,21-,23+;/m1./s1
InChIKeyMNTLCTLHEFPHSS-JTIAZZOYSA-N
MW474.99 g/mol
LogP4.03
Rot. Bonds6

About (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane

(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane (PubChem CID 143726250) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
PubChem CID143726250
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
SMILESCC.Cn1cncc1Oc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)ccc2Cl)cc1
InChIInChI=1S/C23H25ClN2O5.C2H6/c1-26-13-25-11-22(26)30-17-5-2-14(3-6-17)8-16-9-15(4-7-18(16)24)20-10-19(28)23(29)21(12-27)31-20;1-2/h2-7,9,11,13,19-21,23,27-29H,8,10,12H2,1H3;1-2H3/t19-,20-,21-,23+;/m1./s1
InChIKeyMNTLCTLHEFPHSS-JTIAZZOYSA-N
XLogP4.03
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane with MolForge

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Related Compounds

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726162
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 126552895
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145183266
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123368605
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11955527
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane?
The IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane (CID 143726250) is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane.
What is the SMILES notation for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane?
The canonical SMILES for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane is CC.Cn1cncc1Oc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane?
The InChIKey is MNTLCTLHEFPHSS-JTIAZZOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5.C2H6/c1-26-13-25-11-22(26)30-17-5-2-14(3-6-17)8-16-9-15(4-7-18(16)24)20-10-19(28)23(29)21(12-27)31-20;1-2/h2-7,9,11,13,19-21,23,27-29H,8,10,12H2,1H3;1-2H3/t19-,20-,21-,23+;/m1./s1.
What are the key properties of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane?
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane has a molecular weight of 474.99 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane is sourced from PubChem (CID 143726250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).