2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile

C20H15ClN2O2 — CID 139187316

IUPAC2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)[C@H](c1ccccc1Cl)[C@]1(C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C20H15ClN2O2/c1-13(12-22)17(15-10-6-7-11-16(15)21)20(2)19(24)23-18(25-20)14-8-4-3-5-9-14/h3-11,17H,1H2,2H3/t17-,20+/m1/s1
InChIKeySNGQOYDGRSJUSU-XLIONFOSSA-N
MW350.81 g/mol
LogP4.27
Rot. Bonds4

About 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile

2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile (PubChem CID 139187316) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile
PubChem CID139187316
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)[C@H](c1ccccc1Cl)[C@]1(C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C20H15ClN2O2/c1-13(12-22)17(15-10-6-7-11-16(15)21)20(2)19(24)23-18(25-20)14-8-4-3-5-9-14/h3-11,17H,1H2,2H3/t17-,20+/m1/s1
InChIKeySNGQOYDGRSJUSU-XLIONFOSSA-N
XLogP4.27
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile (CID 139187316) is 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile is C=C(C#N)[C@H](c1ccccc1Cl)[C@]1(C)OC(c2ccccc2)=NC1=O.
What is the InChIKey of 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile?
The InChIKey is SNGQOYDGRSJUSU-XLIONFOSSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c1-13(12-22)17(15-10-6-7-11-16(15)21)20(2)19(24)23-18(25-20)14-8-4-3-5-9-14/h3-11,17H,1H2,2H3/t17-,20+/m1/s1.
What are the key properties of 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile?
2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile has a molecular weight of 350.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-chlorophenyl)-[(5S)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 139187316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).