3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C22H22F2N2O4 — CID 129094496

IUPAC3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C22H22F2N2O4/c1-11(2)16-8-17(20(29-4)10-19(16)24)13-5-14(7-15(23)6-13)18(9-21(27)28)22-26-25-12(3)30-22/h5-8,10-11,18H,9H2,1-4H3,(H,27,28)
InChIKeyZQDHOQQFSVFMFF-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.06
Rot. Bonds7

About 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 129094496) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID129094496
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C22H22F2N2O4/c1-11(2)16-8-17(20(29-4)10-19(16)24)13-5-14(7-15(23)6-13)18(9-21(27)28)22-26-25-12(3)30-22/h5-8,10-11,18H,9H2,1-4H3,(H,27,28)
InChIKeyZQDHOQQFSVFMFF-UHFFFAOYSA-N
XLogP5.06
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 129094496) is 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1cc(F)c(C(C)C)cc1-c1cc(F)cc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is ZQDHOQQFSVFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-11(2)16-8-17(20(29-4)10-19(16)24)13-5-14(7-15(23)6-13)18(9-21(27)28)22-26-25-12(3)30-22/h5-8,10-11,18H,9H2,1-4H3,(H,27,28).
What are the key properties of 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 416.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).