2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

C21H21FN2O5 — CID 123788863

IUPAC2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3F)cc2)o1
InChIInChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)13-7-5-12(6-8-13)15-3-2-4-16(18(15)22)20-19(27)17(26)9-14(10-25)29-20/h2-8,14,17,19-20,25-27H,9-10H2,1H3
InChIKeyJOFCCXKFORYTEI-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.40
Rot. Bonds4

About 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123788863) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123788863
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3F)cc2)o1
InChIInChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)13-7-5-12(6-8-13)15-3-2-4-16(18(15)22)20-19(27)17(26)9-14(10-25)29-20/h2-8,14,17,19-20,25-27H,9-10H2,1H3
InChIKeyJOFCCXKFORYTEI-UHFFFAOYSA-N
XLogP2.40
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol
CID 10621239
(5-Phenyl-1,3,4-oxadiazol-2-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 4825630
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 45270837
{4-[5-(4-tert-Butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}methanol
CID 11507819
2-(2,4-Dimethylphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 850838
(4-Fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 5094682
2-[4-(4-Fluorophenyl)oxan-4-yl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56784975
2-[1-(4-Fluorophenyl)propyl]-5-[3-(oxolan-3-yl)phenyl]-1,3,4-oxadiazole
CID 138012175
5-(4-{5-[2-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}bicyclo[2.2.2]oct-1-yl)pentan-2-ol
CID 22591688
Iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol
CID 58175742
Iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
CID 58855050
5-[1,4-Dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol
CID 70994715

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123788863) is 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is Cc1nnc(-c2ccc(-c3cccc(C4OC(CO)CC(O)C4O)c3F)cc2)o1.
What is the InChIKey of 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is JOFCCXKFORYTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)13-7-5-12(6-8-13)15-3-2-4-16(18(15)22)20-19(27)17(26)9-14(10-25)29-20/h2-8,14,17,19-20,25-27H,9-10H2,1H3.
What are the key properties of 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 400.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123788863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).