3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one

C21H18F3NO5 — CID 162553534

IUPAC3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one
SMILESCOc1ccc(-c2nc(CCC(=O)c3ccccc3OCC(F)(F)F)co2)cc1O
InChIInChI=1S/C21H18F3NO5/c1-28-19-9-6-13(10-17(19)27)20-25-14(11-29-20)7-8-16(26)15-4-2-3-5-18(15)30-12-21(22,23)24/h2-6,9-11,27H,7-8,12H2,1H3
InChIKeyUKJQJOVOOBZDPW-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.81
Rot. Bonds8

About 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one

3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one (PubChem CID 162553534) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one
PubChem CID162553534
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one
SMILESCOc1ccc(-c2nc(CCC(=O)c3ccccc3OCC(F)(F)F)co2)cc1O
InChIInChI=1S/C21H18F3NO5/c1-28-19-9-6-13(10-17(19)27)20-25-14(11-29-20)7-8-16(26)15-4-2-3-5-18(15)30-12-21(22,23)24/h2-6,9-11,27H,7-8,12H2,1H3
InChIKeyUKJQJOVOOBZDPW-UHFFFAOYSA-N
XLogP4.81
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one with MolForge

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Related Compounds

3-[2-(4-ethoxy-3-hydroxyphenyl)-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 142695769
3-[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 68984934
3-[2-[4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 68985754
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-1-[2-(2-hydroxyethoxy)phenyl]propan-1-one
CID 159743912
3-ethoxy-N-[[2-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1,3-oxazol-4-yl]methyl]pyridine-2-carboxamide
CID 68984760
3-[2-[3-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one;2,3-dihydrofuran
CID 68983957
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
CID 47030230
N-[[2-(3,4-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-ethoxy-N-methylbenzamide
CID 68983058
2-ethoxy-N-[[2-[3-(3-hydroxypropyl)-4-methoxyphenyl]-1,3-oxazol-4-yl]methyl]benzamide
CID 141337828
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid
CID 150066190
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The IUPAC name of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one (CID 162553534) is 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one is COc1ccc(-c2nc(CCC(=O)c3ccccc3OCC(F)(F)F)co2)cc1O.
What is the InChIKey of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The InChIKey is UKJQJOVOOBZDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-28-19-9-6-13(10-17(19)27)20-25-14(11-29-20)7-8-16(26)15-4-2-3-5-18(15)30-12-21(22,23)24/h2-6,9-11,27H,7-8,12H2,1H3.
What are the key properties of 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one has a molecular weight of 421.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-oxazol-4-yl]-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-one is sourced from PubChem (CID 162553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).