3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C22H22ClNO4 — CID 59455555

IUPAC3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIInChI=1S/C22H22ClNO4/c1-13-14(2)20(10-6-16(13)7-11-21(25)26)27-12-19-15(3)28-24-22(19)17-4-8-18(23)9-5-17/h4-6,8-10H,7,11-12H2,1-3H3,(H,25,26)
InChIKeyWHVKAGKLTYSWFI-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.52
Rot. Bonds7

About 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 59455555) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID59455555
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIInChI=1S/C22H22ClNO4/c1-13-14(2)20(10-6-16(13)7-11-21(25)26)27-12-19-15(3)28-24-22(19)17-4-8-18(23)9-5-17/h4-6,8-10H,7,11-12H2,1-3H3,(H,25,26)
InChIKeyWHVKAGKLTYSWFI-UHFFFAOYSA-N
XLogP5.52
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 59455555) is 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is WHVKAGKLTYSWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-13-14(2)20(10-6-16(13)7-11-21(25)26)27-12-19-15(3)28-24-22(19)17-4-8-18(23)9-5-17/h4-6,8-10H,7,11-12H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 399.87 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 59455555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).