2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

C21H25FO7 — CID 123278905

IUPAC2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCOc1c(F)cccc1-c1ccc(OC2OC(CO)C(O)C(O)C2(C)O)c(C)c1
InChIInChI=1S/C21H25FO7/c1-11-9-12(13-5-4-6-14(22)18(13)27-3)7-8-15(11)28-20-21(2,26)19(25)17(24)16(10-23)29-20/h4-9,16-17,19-20,23-26H,10H2,1-3H3
InChIKeyGFRWSTWYTIHHNS-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.38
Rot. Bonds5

About 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol

2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (PubChem CID 123278905) has the molecular formula C21H25FO7 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
PubChem CID123278905
Molecular FormulaC21H25FO7
Molecular Weight408.42 g/mol
Exact Mass408.16
IUPAC Name2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
SMILESCOc1c(F)cccc1-c1ccc(OC2OC(CO)C(O)C(O)C2(C)O)c(C)c1
InChIInChI=1S/C21H25FO7/c1-11-9-12(13-5-4-6-14(22)18(13)27-3)7-8-15(11)28-20-21(2,26)19(25)17(24)16(10-23)29-20/h4-9,16-17,19-20,23-26H,10H2,1-3H3
InChIKeyGFRWSTWYTIHHNS-UHFFFAOYSA-N
XLogP1.38
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol with MolForge

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Related Compounds

6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
CID 90441526
6-[[[3-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]methylamino]methyl]oxane-2,3,4,5-tetrol
CID 123864323
(2R,3S,4S,5S,6R)-2-[4-[4-[(2R,3S,4S,5S,6R)-3-amino-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorophenyl]-2-chlorophenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 134251136
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904
2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123883894

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The IUPAC name of 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol (CID 123278905) is 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is COc1c(F)cccc1-c1ccc(OC2OC(CO)C(O)C(O)C2(C)O)c(C)c1.
What is the InChIKey of 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
The InChIKey is GFRWSTWYTIHHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO7/c1-11-9-12(13-5-4-6-14(22)18(13)27-3)7-8-15(11)28-20-21(2,26)19(25)17(24)16(10-23)29-20/h4-9,16-17,19-20,23-26H,10H2,1-3H3.
What are the key properties of 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol?
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol has a molecular weight of 408.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol is sourced from PubChem (CID 123278905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).