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

C21H21FN2O5 — CID 123595353

IUPAC2-[3-[3-fluoro-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)c3)cc2F)o1
InChIInChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)16-6-5-13(8-17(16)22)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-25)29-20/h2-8,15,18-20,25-27H,9-10H2,1H3
InChIKeyDTWORLDKFNVNOK-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.40
Rot. Bonds4

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

2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123595353) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123595353
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name2-[3-[3-fluoro-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)c3)cc2F)o1
InChIInChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)16-6-5-13(8-17(16)22)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-25)29-20/h2-8,15,18-20,25-27H,9-10H2,1H3
InChIKeyDTWORLDKFNVNOK-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123595353) is 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[3-[3-fluoro-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)c3)cc2F)o1.
What is the InChIKey of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DTWORLDKFNVNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-11-23-24-21(28-11)16-6-5-13(8-17(16)22)12-3-2-4-14(7-12)20-19(27)18(26)9-15(10-25)29-20/h2-8,15,18-20,25-27H,9-10H2,1H3.
What are the key properties of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[3-[3-fluoro-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-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123595353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).