ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C20H18N2O4 — CID 46930891

IUPACethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(O)cc2C#N)N=C(c2ccccc2)O[C@@H]1C
InChIInChI=1S/C20H18N2O4/c1-3-25-19(24)20(17-10-9-16(23)11-15(17)12-21)13(2)26-18(22-20)14-7-5-4-6-8-14/h4-11,13,23H,3H2,1-2H3/t13-,20+/m1/s1
InChIKeyAKRQITKRQWWCLX-XCLFUZPHSA-N
MW350.37 g/mol
LogP2.89
Rot. Bonds4

About ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 46930891) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID46930891
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(O)cc2C#N)N=C(c2ccccc2)O[C@@H]1C
InChIInChI=1S/C20H18N2O4/c1-3-25-19(24)20(17-10-9-16(23)11-15(17)12-21)13(2)26-18(22-20)14-7-5-4-6-8-14/h4-11,13,23H,3H2,1-2H3/t13-,20+/m1/s1
InChIKeyAKRQITKRQWWCLX-XCLFUZPHSA-N
XLogP2.89
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 46930891) is ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is CCOC(=O)[C@]1(c2ccc(O)cc2C#N)N=C(c2ccccc2)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is AKRQITKRQWWCLX-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-25-19(24)20(17-10-9-16(23)11-15(17)12-21)13(2)26-18(22-20)14-7-5-4-6-8-14/h4-11,13,23H,3H2,1-2H3/t13-,20+/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(2-cyano-4-hydroxyphenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46930891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).