3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid

C28H25F3N2O6 — CID 58979081

IUPAC3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c1
InChIInChI=1S/C28H25F3N2O6/c1-17-22(33-27(38-17)19-5-3-2-4-6-19)13-14-37-21-9-7-18(8-12-25(34)35)20(15-21)16-32-26(36)23-10-11-24(39-23)28(29,30)31/h2-7,9-11,15H,8,12-14,16H2,1H3,(H,32,36)(H,34,35)
InChIKeyCRSYUBZHVHDFPR-UHFFFAOYSA-N
MW542.51 g/mol
LogP5.83
Rot. Bonds11

About 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid (PubChem CID 58979081) has the molecular formula C28H25F3N2O6 and a molecular weight of 542.51 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
PubChem CID58979081
Molecular FormulaC28H25F3N2O6
Molecular Weight542.51 g/mol
Exact Mass542.17
IUPAC Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c1
InChIInChI=1S/C28H25F3N2O6/c1-17-22(33-27(38-17)19-5-3-2-4-6-19)13-14-37-21-9-7-18(8-12-25(34)35)20(15-21)16-32-26(36)23-10-11-24(39-23)28(29,30)31/h2-7,9-11,15H,8,12-14,16H2,1H3,(H,32,36)(H,34,35)
InChIKeyCRSYUBZHVHDFPR-UHFFFAOYSA-N
XLogP5.83
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid (CID 58979081) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccc(C(F)(F)F)o2)c1.
What is the InChIKey of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is CRSYUBZHVHDFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O6/c1-17-22(33-27(38-17)19-5-3-2-4-6-19)13-14-37-21-9-7-18(8-12-25(34)35)20(15-21)16-32-26(36)23-10-11-24(39-23)28(29,30)31/h2-7,9-11,15H,8,12-14,16H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid?
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 542.51 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).