2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one

C22H19NO2 — CID 162398173

IUPAC2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one
SMILESCC1=C(c2nc(-c3ccccc3)oc2-c2ccccc2)C(=O)CCC1
InChIInChI=1S/C22H19NO2/c1-15-9-8-14-18(24)19(15)20-21(16-10-4-2-5-11-16)25-22(23-20)17-12-6-3-7-13-17/h2-7,10-13H,8-9,14H2,1H3
InChIKeyGUPMKTIDGWGEIJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.54
Rot. Bonds3

About 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one

2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one (PubChem CID 162398173) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one
PubChem CID162398173
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one
SMILESCC1=C(c2nc(-c3ccccc3)oc2-c2ccccc2)C(=O)CCC1
InChIInChI=1S/C22H19NO2/c1-15-9-8-14-18(24)19(15)20-21(16-10-4-2-5-11-16)25-22(23-20)17-12-6-3-7-13-17/h2-7,10-13H,8-9,14H2,1H3
InChIKeyGUPMKTIDGWGEIJ-UHFFFAOYSA-N
XLogP5.54
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one (CID 162398173) is 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one is CC1=C(c2nc(-c3ccccc3)oc2-c2ccccc2)C(=O)CCC1.
What is the InChIKey of 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one?
The InChIKey is GUPMKTIDGWGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-15-9-8-14-18(24)19(15)20-21(16-10-4-2-5-11-16)25-22(23-20)17-12-6-3-7-13-17/h2-7,10-13H,8-9,14H2,1H3.
What are the key properties of 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one?
2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diphenyl-1,3-oxazol-4-yl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162398173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).