3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid

C22H22FNO5 — CID 127047529

IUPAC3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIInChI=1S/C22H22FNO5/c1-13-22(14(2)29-24-13)17-8-15(9-19(10-17)27-3)12-28-18-6-4-16(20(23)11-18)5-7-21(25)26/h4,6,8-11H,5,7,12H2,1-3H3,(H,25,26)
InChIKeyZYOYCYZGONINLQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.70
Rot. Bonds8

About 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127047529) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127047529
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1
InChIInChI=1S/C22H22FNO5/c1-13-22(14(2)29-24-13)17-8-15(9-19(10-17)27-3)12-28-18-6-4-16(20(23)11-18)5-7-21(25)26/h4,6,8-11H,5,7,12H2,1-3H3,(H,25,26)
InChIKeyZYOYCYZGONINLQ-UHFFFAOYSA-N
XLogP4.70
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127047529) is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid is COc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1.
What is the InChIKey of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is ZYOYCYZGONINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-13-22(14(2)29-24-13)17-8-15(9-19(10-17)27-3)12-28-18-6-4-16(20(23)11-18)5-7-21(25)26/h4,6,8-11H,5,7,12H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 399.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127047529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).