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

C17H21NO2 — CID 22633616

IUPAC4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one
SMILESCC1(C)COC(c2ccc(C3CCC(=O)CC3)cc2)=N1
InChIInChI=1S/C17H21NO2/c1-17(2)11-20-16(18-17)14-5-3-12(4-6-14)13-7-9-15(19)10-8-13/h3-6,13H,7-11H2,1-2H3
InChIKeyLMDYGSKKZSSPSZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.47
Rot. Bonds2

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

4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one (PubChem CID 22633616) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one
PubChem CID22633616
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one
SMILESCC1(C)COC(c2ccc(C3CCC(=O)CC3)cc2)=N1
InChIInChI=1S/C17H21NO2/c1-17(2)11-20-16(18-17)14-5-3-12(4-6-14)13-7-9-15(19)10-8-13/h3-6,13H,7-11H2,1-2H3
InChIKeyLMDYGSKKZSSPSZ-UHFFFAOYSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide
CID 53355034
2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20809438
[4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methanol
CID 21464223
4,4-dimethyl-2-[4-(1,3,5-triazin-2-yl)phenyl]-5H-1,3-oxazole
CID 175216968
4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexan-1-one
CID 142618684
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
ethane;4-(4-fluorophenyl)cyclohexan-1-one;molecular hydrogen
CID 142101023
ethane;methanol;4-phenylcyclohexan-1-one
CID 91076562
2-(4-bromo-2-deuteriophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 122212430
1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine
CID 168604810
4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]piperidin-4-ol
CID 68969689

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one?
The IUPAC name of 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one (CID 22633616) is 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one is CC1(C)COC(c2ccc(C3CCC(=O)CC3)cc2)=N1.
What is the InChIKey of 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one?
The InChIKey is LMDYGSKKZSSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)11-20-16(18-17)14-5-3-12(4-6-14)13-7-9-15(19)10-8-13/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one?
4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 22633616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).