2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol

C18H13N3O2 — CID 135429371

IUPAC2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol
SMILESCc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O2/c1-11-6-7-15(22)14(10-11)18-20-17(21-23-18)16-13-5-3-2-4-12(13)8-9-19-16/h2-10,22H,1H3
InChIKeyVXGVFQGRFRSNPI-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol

2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol (PubChem CID 135429371) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol
PubChem CID135429371
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol
SMILESCc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O2/c1-11-6-7-15(22)14(10-11)18-20-17(21-23-18)16-13-5-3-2-4-12(13)8-9-19-16/h2-10,22H,1H3
InChIKeyVXGVFQGRFRSNPI-UHFFFAOYSA-N
XLogP3.97
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol?
The IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol (CID 135429371) is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol.
What is the SMILES notation for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol?
The canonical SMILES for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol is Cc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1.
What is the InChIKey of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol?
The InChIKey is VXGVFQGRFRSNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-11-6-7-15(22)14(10-11)18-20-17(21-23-18)16-13-5-3-2-4-12(13)8-9-19-16/h2-10,22H,1H3.
What are the key properties of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol?
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol has a molecular weight of 303.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol is sourced from PubChem (CID 135429371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).