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

C22H23FN2O5 — CID 123415200

IUPAC2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(C)C(O)C4O)c3)cc2F)o1
InChIInChI=1S/C22H23FN2O5/c1-11-18(10-26)30-21(20(28)19(11)27)15-5-3-4-13(8-15)14-6-7-16(17(23)9-14)22-25-24-12(2)29-22/h3-9,11,18-21,26-28H,10H2,1-2H3
InChIKeyINZXJTSCJQUPCY-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.64
Rot. Bonds4

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

2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 123415200) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID123415200
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(C)C(O)C4O)c3)cc2F)o1
InChIInChI=1S/C22H23FN2O5/c1-11-18(10-26)30-21(20(28)19(11)27)15-5-3-4-13(8-15)14-6-7-16(17(23)9-14)22-25-24-12(2)29-22/h3-9,11,18-21,26-28H,10H2,1-2H3
InChIKeyINZXJTSCJQUPCY-UHFFFAOYSA-N
XLogP2.64
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.64
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)-5-methyloxane-3,4-diol?
The IUPAC name of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 123415200) is 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-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)-5-methyloxane-3,4-diol?
The canonical SMILES for 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol is Cc1nnc(-c2ccc(-c3cccc(C4OC(CO)C(C)C(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)-5-methyloxane-3,4-diol?
The InChIKey is INZXJTSCJQUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-11-18(10-26)30-21(20(28)19(11)27)15-5-3-4-13(8-15)14-6-7-16(17(23)9-14)22-25-24-12(2)29-22/h3-9,11,18-21,26-28H,10H2,1-2H3.
What are the key properties of 2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 414.43 g/mol, XLogP of 2.64, 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)-5-methyloxane-3,4-diol is sourced from PubChem (CID 123415200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).