3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid

C21H20FNO4 — CID 129094503

IUPAC3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid
SMILESCOc1c(C)cccc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)o2)c1
InChIInChI=1S/C21H20FNO4/c1-12-5-4-6-17(20(12)26-3)14-7-15(9-16(22)8-14)18(10-19(24)25)21-23-11-13(2)27-21/h4-9,11,18H,10H2,1-3H3,(H,24,25)
InChIKeyGCTRMOWPSWGIIX-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.71
Rot. Bonds6

About 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid

3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid (PubChem CID 129094503) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid
PubChem CID129094503
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid
SMILESCOc1c(C)cccc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)o2)c1
InChIInChI=1S/C21H20FNO4/c1-12-5-4-6-17(20(12)26-3)14-7-15(9-16(22)8-14)18(10-19(24)25)21-23-11-13(2)27-21/h4-9,11,18H,10H2,1-3H3,(H,24,25)
InChIKeyGCTRMOWPSWGIIX-UHFFFAOYSA-N
XLogP4.71
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid (CID 129094503) is 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid is COc1c(C)cccc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)o2)c1.
What is the InChIKey of 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid?
The InChIKey is GCTRMOWPSWGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-12-5-4-6-17(20(12)26-3)14-7-15(9-16(22)8-14)18(10-19(24)25)21-23-11-13(2)27-21/h4-9,11,18H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid?
3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid has a molecular weight of 369.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2-methoxy-3-methylphenyl)phenyl]-3-(5-methyl-1,3-oxazol-2-yl)propanoic acid is sourced from PubChem (CID 129094503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).