3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid

C21H17F2NO5 — CID 45380737

IUPAC3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C21H17F2NO5/c1-12-19(20(24-29-12)14-5-3-2-4-6-14)17(25)11-28-21-15(22)9-13(10-16(21)23)7-8-18(26)27/h2-6,9-10H,7-8,11H2,1H3,(H,26,27)
InChIKeyUBYDTIISEMVKGT-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.21
Rot. Bonds8

About 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 45380737) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid
PubChem CID45380737
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C21H17F2NO5/c1-12-19(20(24-29-12)14-5-3-2-4-6-14)17(25)11-28-21-15(22)9-13(10-16(21)23)7-8-18(26)27/h2-6,9-10H,7-8,11H2,1H3,(H,26,27)
InChIKeyUBYDTIISEMVKGT-UHFFFAOYSA-N
XLogP4.21
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid (CID 45380737) is 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid is Cc1onc(-c2ccccc2)c1C(=O)COc1c(F)cc(CCC(=O)O)cc1F.
What is the InChIKey of 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is UBYDTIISEMVKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-12-19(20(24-29-12)14-5-3-2-4-6-14)17(25)11-28-21-15(22)9-13(10-16(21)23)7-8-18(26)27/h2-6,9-10H,7-8,11H2,1H3,(H,26,27).
What are the key properties of 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 401.37 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 45380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).