2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C21H25FO4 — CID 58178490

IUPAC2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2cccc(C3OC(CO)C(F)C(O)C3O)c2)cc1
InChIInChI=1S/C21H25FO4/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16(11-15)21-20(25)19(24)18(22)17(12-23)26-21/h3-9,11,17-21,23-25H,2,10,12H2,1H3
InChIKeyWUSSFLOHFFPJLR-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.33
Rot. Bonds5

About 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 58178490) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID58178490
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2cccc(C3OC(CO)C(F)C(O)C3O)c2)cc1
InChIInChI=1S/C21H25FO4/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16(11-15)21-20(25)19(24)18(22)17(12-23)26-21/h3-9,11,17-21,23-25H,2,10,12H2,1H3
InChIKeyWUSSFLOHFFPJLR-UHFFFAOYSA-N
XLogP2.33
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Tofogliflozin
CID 46908929
Di-p-methylbenzylidenesorbitol
CID 6850837
2,6-Bis(4-ethylphenyl)perhydro-1,3,5,7-tetraoxanaphth-4-ylethane-1,2-diol
CID 9866479
Dimethyldibenzylidene sorbitol
CID 18666587
1,2,3-Trideoxy-4,6:5,7-bis-O-((4-propylphenyl)methylene)-nonitol
CID 58995446
Velagliflozin
CID 24862817
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol
CID 3011253
(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
CID 3011254
(2R,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis(p-tolylmethoxy)hexane-3,4-diol
CID 3011265
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
CID 3011279
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis(p-tolylmethoxy)hexane-3,4-diol
CID 3011280

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 58178490) is 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is CCc1ccc(Cc2cccc(C3OC(CO)C(F)C(O)C3O)c2)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is WUSSFLOHFFPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-2-13-6-8-14(9-7-13)10-15-4-3-5-16(11-15)21-20(25)19(24)18(22)17(12-23)26-21/h3-9,11,17-21,23-25H,2,10,12H2,1H3.
What are the key properties of 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 360.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 58178490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).