2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile

C19H18N2O2 — CID 122217944

IUPAC2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2C#N)c1
InChIInChI=1S/C19H18N2O2/c1-19(2)12-23-18(21-19)16-9-8-14(22-3)10-17(16)15-7-5-4-6-13(15)11-20/h4-10H,12H2,1-3H3
InChIKeyDLRODCIYCWYPJR-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.79
Rot. Bonds3

About 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile

2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile (PubChem CID 122217944) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile
PubChem CID122217944
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2C#N)c1
InChIInChI=1S/C19H18N2O2/c1-19(2)12-23-18(21-19)16-9-8-14(22-3)10-17(16)15-7-5-4-6-13(15)11-20/h4-10H,12H2,1-3H3
InChIKeyDLRODCIYCWYPJR-UHFFFAOYSA-N
XLogP3.79
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile?
The IUPAC name of 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile (CID 122217944) is 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile.
What is the SMILES notation for 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile?
The canonical SMILES for 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile is COc1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile?
The InChIKey is DLRODCIYCWYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(2)12-23-18(21-19)16-9-8-14(22-3)10-17(16)15-7-5-4-6-13(15)11-20/h4-10H,12H2,1-3H3.
What are the key properties of 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile?
2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile is sourced from PubChem (CID 122217944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).