3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one

C18H17NO2 — CID 67466384

IUPAC3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
SMILESCC(C)CC(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H17NO2/c1-12(2)10-16(20)14-8-9-15-17(11-14)21-18(19-15)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyXEMBBDMQXWBVQG-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.72
Rot. Bonds4

About 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one

3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one (PubChem CID 67466384) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
PubChem CID67466384
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
SMILESCC(C)CC(=O)c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H17NO2/c1-12(2)10-16(20)14-8-9-15-17(11-14)21-18(19-15)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyXEMBBDMQXWBVQG-UHFFFAOYSA-N
XLogP4.72
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one (CID 67466384) is 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one is CC(C)CC(=O)c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one?
The InChIKey is XEMBBDMQXWBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12(2)10-16(20)14-8-9-15-17(11-14)21-18(19-15)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one?
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one has a molecular weight of 279.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one is sourced from PubChem (CID 67466384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).