3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one

C20H14Cl2F3NO3 — CID 69169064

About 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one

3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one (PubChem CID 69169064) has the molecular formula C20H14Cl2F3NO3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one
• PubChem CID: 69169064
• Molecular Formula: C20H14Cl2F3NO3
• Molecular Weight: 444.24 g/mol
• Exact Mass: 443.03
• IUPAC Name: 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(=O)CCc1ccc(O)c(Cl)c1Cl
• InChI: InChI=1S/C20H14Cl2F3NO3/c1-10-18(15(28)9-5-11-4-8-14(27)17(22)16(11)21)29-19(26-10)12-2-6-13(7-3-12)20(23,24)25/h2-4,6-8,27H,5,9H2,1H3
• InChIKey: AKXIXHLWCSNMCK-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.24
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one?

The IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one (CID 69169064) is 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one.

What is the SMILES notation for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one?

The canonical SMILES for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(=O)CCc1ccc(O)c(Cl)c1Cl.

What is the InChIKey of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one?

The InChIKey is AKXIXHLWCSNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO3/c1-10-18(15(28)9-5-11-4-8-14(27)17(22)16(11)21)29-19(26-10)12-2-6-13(7-3-12)20(23,24)25/h2-4,6-8,27H,5,9H2,1H3.

What are the key properties of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one?

3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one has a molecular weight of 444.24 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one is sourced from PubChem (CID 69169064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).