(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate

C17H14N2O4 — CID 2403875

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CO)cc1
InChIInChI=1S/C17H14N2O4/c20-10-12-6-8-14(9-7-12)17(21)22-11-15-18-19-16(23-15)13-4-2-1-3-5-13/h1-9,20H,10-11H2
InChIKeyIZGKRSDHBGIWFB-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.59
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate (PubChem CID 2403875) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate
PubChem CID2403875
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CO)cc1
InChIInChI=1S/C17H14N2O4/c20-10-12-6-8-14(9-7-12)17(21)22-11-15-18-19-16(23-15)13-4-2-1-3-5-13/h1-9,20H,10-11H2
InChIKeyIZGKRSDHBGIWFB-UHFFFAOYSA-N
XLogP2.59
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate (CID 2403875) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CO)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate?
The InChIKey is IZGKRSDHBGIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-10-12-6-8-14(9-7-12)17(21)22-11-15-18-19-16(23-15)13-4-2-1-3-5-13/h1-9,20H,10-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2403875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).