3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid

C20H20FN3O4 — CID 145259017

IUPAC3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-n2nnc(COc3cccc(CCC(=O)O)c3)c2C)c1
InChIInChI=1S/C20H20FN3O4/c1-13-18(12-28-16-5-3-4-14(10-16)6-9-20(25)26)22-23-24(13)19-11-15(27-2)7-8-17(19)21/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,25,26)
InChIKeySXTACGJTUQPKFY-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.32
Rot. Bonds8

About 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid

3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 145259017) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID145259017
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-n2nnc(COc3cccc(CCC(=O)O)c3)c2C)c1
InChIInChI=1S/C20H20FN3O4/c1-13-18(12-28-16-5-3-4-14(10-16)6-9-20(25)26)22-23-24(13)19-11-15(27-2)7-8-17(19)21/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,25,26)
InChIKeySXTACGJTUQPKFY-UHFFFAOYSA-N
XLogP3.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid (CID 145259017) is 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-n2nnc(COc3cccc(CCC(=O)O)c3)c2C)c1.
What is the InChIKey of 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is SXTACGJTUQPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-13-18(12-28-16-5-3-4-14(10-16)6-9-20(25)26)22-23-24(13)19-11-15(27-2)7-8-17(19)21/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid?
3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 385.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-fluoro-5-methoxyphenyl)-5-methyltriazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 145259017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).