2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H24ClFO5 — CID 123441253

IUPAC2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C25H24ClFO5/c26-20-10-7-17(25-24(31)23(30)22(29)21(13-28)32-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(27)9-6-16/h1-10,12,21-25,28-31H,11,13H2
InChIKeyZDRBCIKUGMEKKU-UHFFFAOYSA-N
MW458.91 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123441253) has the molecular formula C25H24ClFO5 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123441253
Molecular FormulaC25H24ClFO5
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC Name2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C25H24ClFO5/c26-20-10-7-17(25-24(31)23(30)22(29)21(13-28)32-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(27)9-6-16/h1-10,12,21-25,28-31H,11,13H2
InChIKeyZDRBCIKUGMEKKU-UHFFFAOYSA-N
XLogP3.25
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(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-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
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
(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
(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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461905
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52941464
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123441253) is 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZDRBCIKUGMEKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO5/c26-20-10-7-17(25-24(31)23(30)22(29)21(13-28)32-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(27)9-6-16/h1-10,12,21-25,28-31H,11,13H2.
What are the key properties of 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 458.91 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123441253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).