(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C16H14N2O3 — CID 8881115

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCc2cc(C)on2)cc1
InChIInChI=1S/C16H14N2O3/c1-11-3-5-13(6-4-11)8-14(9-17)16(19)20-10-15-7-12(2)21-18-15/h3-8H,10H2,1-2H3/b14-8+
InChIKeyYIQUEFSGLNNRDD-RIYZIHGNSA-N
MW282.30 g/mol
LogP2.94
Rot. Bonds4

About (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8881115) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8881115
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCc2cc(C)on2)cc1
InChIInChI=1S/C16H14N2O3/c1-11-3-5-13(6-4-11)8-14(9-17)16(19)20-10-15-7-12(2)21-18-15/h3-8H,10H2,1-2H3/b14-8+
InChIKeyYIQUEFSGLNNRDD-RIYZIHGNSA-N
XLogP2.94
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880585
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8956454
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582069
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
methyl (E)-2-cyano-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
CID 119087297
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8881115) is (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCc2cc(C)on2)cc1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is YIQUEFSGLNNRDD-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-3-5-13(6-4-11)8-14(9-17)16(19)20-10-15-7-12(2)21-18-15/h3-8H,10H2,1-2H3/b14-8+.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8881115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).