(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C19H14N2O3 — CID 2629944

IUPAC(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C19H14N2O3/c1-13-17(18(21-24-13)14-7-3-2-4-8-14)19(22)23-12-16-10-6-5-9-15(16)11-20/h2-10H,12H2,1H3
InChIKeyIINWZMACEATASV-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.88
Rot. Bonds4

About (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 2629944) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID2629944
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C19H14N2O3/c1-13-17(18(21-24-13)14-7-3-2-4-8-14)19(22)23-12-16-10-6-5-9-15(16)11-20/h2-10H,12H2,1H3
InChIKeyIINWZMACEATASV-UHFFFAOYSA-N
XLogP3.88
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
2-(5-methyl-3-phenyl-4-isoxazolyl)-4H-3,1-benzoxazin-4-one
CID 2731270
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester
CID 16505266
2-(4-Methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614298
2-(3-Methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614299
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648615
3,5-Diphenyl-1,2-oxazole-4-carboxylic acid
CID 13804275
Ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 22309061

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 2629944) is (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is IINWZMACEATASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-13-17(18(21-24-13)14-7-3-2-4-8-14)19(22)23-12-16-10-6-5-9-15(16)11-20/h2-10H,12H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2629944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).