4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one

C18H24ClNO2 — CID 15512391

IUPAC4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one
SMILESCC1(C)COC(C(C)(C)c2ccc(C(=O)CCCCl)cc2)=N1
InChIInChI=1S/C18H24ClNO2/c1-17(2)12-22-16(20-17)18(3,4)14-9-7-13(8-10-14)15(21)6-5-11-19/h7-10H,5-6,11-12H2,1-4H3
InChIKeyARWJPQLTIQHROS-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.37
Rot. Bonds6

About 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one

4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one (PubChem CID 15512391) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one
PubChem CID15512391
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one
SMILESCC1(C)COC(C(C)(C)c2ccc(C(=O)CCCCl)cc2)=N1
InChIInChI=1S/C18H24ClNO2/c1-17(2)12-22-16(20-17)18(3,4)14-9-7-13(8-10-14)15(21)6-5-11-19/h7-10H,5-6,11-12H2,1-4H3
InChIKeyARWJPQLTIQHROS-UHFFFAOYSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one (CID 15512391) is 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one is CC1(C)COC(C(C)(C)c2ccc(C(=O)CCCCl)cc2)=N1.
What is the InChIKey of 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one?
The InChIKey is ARWJPQLTIQHROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-17(2)12-22-16(20-17)18(3,4)14-9-7-13(8-10-14)15(21)6-5-11-19/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one?
4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one has a molecular weight of 321.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 15512391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).