methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate

C27H20N2O4 — CID 14971800

IUPACmethyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=C(\C#N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C27H20N2O4/c1-31-24(30)18-32-23-14-8-9-19(16-23)15-22(17-28)27-29-25(20-10-4-2-5-11-20)26(33-27)21-12-6-3-7-13-21/h2-16H,18H2,1H3/b22-15+
InChIKeyZDJRDJHWUSFREX-PXLXIMEGSA-N
MW436.47 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate

methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate (PubChem CID 14971800) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate
PubChem CID14971800
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Namemethyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=C(\C#N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C27H20N2O4/c1-31-24(30)18-32-23-14-8-9-19(16-23)15-22(17-28)27-29-25(20-10-4-2-5-11-20)26(33-27)21-12-6-3-7-13-21/h2-16H,18H2,1H3/b22-15+
InChIKeyZDJRDJHWUSFREX-PXLXIMEGSA-N
XLogP5.62
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate (CID 14971800) is methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate is COC(=O)COc1cccc(/C=C(\C#N)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate?
The InChIKey is ZDJRDJHWUSFREX-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-31-24(30)18-32-23-14-8-9-19(16-23)15-22(17-28)27-29-25(20-10-4-2-5-11-20)26(33-27)21-12-6-3-7-13-21/h2-16H,18H2,1H3/b22-15+.
What are the key properties of methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate?
methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate has a molecular weight of 436.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 14971800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).