1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one

C22H20Cl2F3NO2 — CID 53345776

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC(C)C
InChIInChI=1S/C22H20Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12H,6,11H2,1-3H3
InChIKeyISATTZGIYFQFLE-UHFFFAOYSA-N
MW458.31 g/mol
LogP7.11
Rot. Bonds5

About 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one (PubChem CID 53345776) has the molecular formula C22H20Cl2F3NO2 and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
PubChem CID53345776
Molecular FormulaC22H20Cl2F3NO2
Molecular Weight458.31 g/mol
Exact Mass457.08
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC(C)C
InChIInChI=1S/C22H20Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12H,6,11H2,1-3H3
InChIKeyISATTZGIYFQFLE-UHFFFAOYSA-N
XLogP7.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one (CID 53345776) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC(C)C.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The InChIKey is ISATTZGIYFQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12H,6,11H2,1-3H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one has a molecular weight of 458.31 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 53345776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).