4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid

C18H11F3N2O5 — CID 162609214

IUPAC4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-c2cc(C#N)cc3c(C(F)(F)F)noc23)ccc1C(=O)O
InChIInChI=1S/C18H11F3N2O5/c1-26-8-27-14-6-10(2-3-11(14)17(24)25)12-4-9(7-22)5-13-15(12)28-23-16(13)18(19,20)21/h2-6H,8H2,1H3,(H,24,25)
InChIKeyYGSOISCEESYJNB-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.07
Rot. Bonds5

About 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid

4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid (PubChem CID 162609214) has the molecular formula C18H11F3N2O5 and a molecular weight of 392.29 g/mol. Its IUPAC name is 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid
PubChem CID162609214
Molecular FormulaC18H11F3N2O5
Molecular Weight392.29 g/mol
Exact Mass392.06
IUPAC Name4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(-c2cc(C#N)cc3c(C(F)(F)F)noc23)ccc1C(=O)O
InChIInChI=1S/C18H11F3N2O5/c1-26-8-27-14-6-10(2-3-11(14)17(24)25)12-4-9(7-22)5-13-15(12)28-23-16(13)18(19,20)21/h2-6H,8H2,1H3,(H,24,25)
InChIKeyYGSOISCEESYJNB-UHFFFAOYSA-N
XLogP4.07
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid?
The IUPAC name of 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid (CID 162609214) is 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid?
The canonical SMILES for 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid is COCOc1cc(-c2cc(C#N)cc3c(C(F)(F)F)noc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid?
The InChIKey is YGSOISCEESYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O5/c1-26-8-27-14-6-10(2-3-11(14)17(24)25)12-4-9(7-22)5-13-15(12)28-23-16(13)18(19,20)21/h2-6H,8H2,1H3,(H,24,25).
What are the key properties of 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid?
4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid has a molecular weight of 392.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 162609214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).