2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid

C16H11F3N2O5 — CID 135304336

IUPAC2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)O)c2n1
InChIInChI=1S/C16H11F3N2O5/c1-8-6-9(26-16(17,18)19)2-3-10(8)11-4-5-12-14(20-11)21(7-13(22)23)15(24)25-12/h2-6H,7H2,1H3,(H,22,23)
InChIKeyHYYDOVIWKQCHAH-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.95
Rot. Bonds4

About 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid

2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid (PubChem CID 135304336) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
PubChem CID135304336
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Name2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)O)c2n1
InChIInChI=1S/C16H11F3N2O5/c1-8-6-9(26-16(17,18)19)2-3-10(8)11-4-5-12-14(20-11)21(7-13(22)23)15(24)25-12/h2-6H,7H2,1H3,(H,22,23)
InChIKeyHYYDOVIWKQCHAH-UHFFFAOYSA-N
XLogP2.95
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid (CID 135304336) is 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid is Cc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)O)c2n1.
What is the InChIKey of 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
The InChIKey is HYYDOVIWKQCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c1-8-6-9(26-16(17,18)19)2-3-10(8)11-4-5-12-14(20-11)21(7-13(22)23)15(24)25-12/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid?
2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid has a molecular weight of 368.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 135304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).