3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

C21H21FN2O4 — CID 11501873

IUPAC3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1
InChIInChI=1S/C21H21FN2O4/c1-12(2)27-18-8-6-15(11-17(18)22)21-23-20(24-28-21)16-7-4-14(10-13(16)3)5-9-19(25)26/h4,6-8,10-12H,5,9H2,1-3H3,(H,25,26)
InChIKeyRGRPJHZDSBBQRH-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.66
Rot. Bonds7

About 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 11501873) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID11501873
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1
InChIInChI=1S/C21H21FN2O4/c1-12(2)27-18-8-6-15(11-17(18)22)21-23-20(24-28-21)16-7-4-14(10-13(16)3)5-9-19(25)26/h4,6-8,10-12H,5,9H2,1-3H3,(H,25,26)
InChIKeyRGRPJHZDSBBQRH-UHFFFAOYSA-N
XLogP4.66
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 69068230
3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11494365
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
CID 11632823
ethyl 3-[3-methyl-4-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 90355971
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
3-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2,3-dihydro-1H-indol-3-yl]propanoic acid
CID 89124998
ethyl 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]propanoate
CID 67288846
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methanamine
CID 143910304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 11501873) is 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1.
What is the InChIKey of 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is RGRPJHZDSBBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12(2)27-18-8-6-15(11-17(18)22)21-23-20(24-28-21)16-7-4-14(10-13(16)3)5-9-19(25)26/h4,6-8,10-12H,5,9H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11501873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).