3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid

C26H22N2O5 — CID 58539661

IUPAC3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1CC(=O)O[C@H](C)c1ccccn1
InChIInChI=1S/C26H22N2O5/c1-16-22(15-24(29)32-17(2)23-8-3-4-13-27-23)25(33-28-16)19-11-9-18(10-12-19)20-6-5-7-21(14-20)26(30)31/h3-14,17H,15H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyHRGXHGJSYCGYMX-QGZVFWFLSA-N
MW442.47 g/mol
LogP5.26
Rot. Bonds7

About 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid

3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 58539661) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
PubChem CID58539661
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1CC(=O)O[C@H](C)c1ccccn1
InChIInChI=1S/C26H22N2O5/c1-16-22(15-24(29)32-17(2)23-8-3-4-13-27-23)25(33-28-16)19-11-9-18(10-12-19)20-6-5-7-21(14-20)26(30)31/h3-14,17H,15H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyHRGXHGJSYCGYMX-QGZVFWFLSA-N
XLogP5.26
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 58539661) is 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid is Cc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1CC(=O)O[C@H](C)c1ccccn1.
What is the InChIKey of 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The InChIKey is HRGXHGJSYCGYMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16-22(15-24(29)32-17(2)23-8-3-4-13-27-23)25(33-28-16)19-11-9-18(10-12-19)20-6-5-7-21(14-20)26(30)31/h3-14,17H,15H2,1-2H3,(H,30,31)/t17-/m1/s1.
What are the key properties of 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid?
3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-pyridin-2-ylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 58539661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).