5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one

C25H26ClNO6 — CID 70857322

IUPAC5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)ccc1=O
InChIInChI=1S/C25H26ClNO6/c1-27-12-17(7-9-21(27)29)15-4-2-14(3-5-15)10-18-11-16(6-8-19(18)26)25-24(32)23(31)22(30)20(13-28)33-25/h2-9,11-12,20,22-25,28,30-32H,10,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeyKGHGXIVYOLYMPV-HFBCXCLPSA-N
MW471.94 g/mol
LogP1.81
Rot. Bonds5

About 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one

5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one (PubChem CID 70857322) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one
PubChem CID70857322
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Name5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)ccc1=O
InChIInChI=1S/C25H26ClNO6/c1-27-12-17(7-9-21(27)29)15-4-2-14(3-5-15)10-18-11-16(6-8-19(18)26)25-24(32)23(31)22(30)20(13-28)33-25/h2-9,11-12,20,22-25,28,30-32H,10,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeyKGHGXIVYOLYMPV-HFBCXCLPSA-N
XLogP1.81
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70857330
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]imidazolidine-2,4-dione
CID 53468416
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59426745
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085540
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59557751
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59557779

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one (CID 70857322) is 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one is Cn1cc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)ccc1=O.
What is the InChIKey of 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one?
The InChIKey is KGHGXIVYOLYMPV-HFBCXCLPSA-N. The full InChI is InChI=1S/C25H26ClNO6/c1-27-12-17(7-9-21(27)29)15-4-2-14(3-5-15)10-18-11-16(6-8-19(18)26)25-24(32)23(31)22(30)20(13-28)33-25/h2-9,11-12,20,22-25,28,30-32H,10,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1.
What are the key properties of 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one?
5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one has a molecular weight of 471.94 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 70857322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).