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

C24H26FNO5 — CID 127047532

IUPAC3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC(C)C)c1
InChIInChI=1S/C24H26FNO5/c1-14(2)30-21-10-17(9-19(11-21)24-15(3)26-31-16(24)4)13-29-20-7-5-18(22(25)12-20)6-8-23(27)28/h5,7,9-12,14H,6,8,13H2,1-4H3,(H,27,28)
InChIKeyWYHNULMHSQLGII-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.48
Rot. Bonds9

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

3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127047532) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127047532
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC(C)C)c1
InChIInChI=1S/C24H26FNO5/c1-14(2)30-21-10-17(9-19(11-21)24-15(3)26-31-16(24)4)13-29-20-7-5-18(22(25)12-20)6-8-23(27)28/h5,7,9-12,14H,6,8,13H2,1-4H3,(H,27,28)
InChIKeyWYHNULMHSQLGII-UHFFFAOYSA-N
XLogP5.48
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.48
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-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127047532) is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC(C)C)c1.
What is the InChIKey of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is WYHNULMHSQLGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-14(2)30-21-10-17(9-19(11-21)24-15(3)26-31-16(24)4)13-29-20-7-5-18(22(25)12-20)6-8-23(27)28/h5,7,9-12,14H,6,8,13H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 427.47 g/mol, XLogP of 5.48, 9 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-propan-2-yloxyphenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127047532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).