3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one

C21H23NO2 — CID 71122906

IUPAC3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one
SMILESCC(C)C(C)c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-15(2)16(3)19-20(18-12-8-5-9-13-18)24-21(23)22(19)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3
InChIKeyPLUDTDINSAKOEG-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.92
Rot. Bonds5

About 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one

3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one (PubChem CID 71122906) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one
PubChem CID71122906
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one
SMILESCC(C)C(C)c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-15(2)16(3)19-20(18-12-8-5-9-13-18)24-21(23)22(19)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3
InChIKeyPLUDTDINSAKOEG-UHFFFAOYSA-N
XLogP4.92
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one?
The IUPAC name of 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one (CID 71122906) is 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one?
The canonical SMILES for 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one is CC(C)C(C)c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one?
The InChIKey is PLUDTDINSAKOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(2)16(3)19-20(18-12-8-5-9-13-18)24-21(23)22(19)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3.
What are the key properties of 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one?
3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one has a molecular weight of 321.42 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one is sourced from PubChem (CID 71122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).