4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H19Cl2F3N2O5 — CID 25002758

IUPAC4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(Oc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H19Cl2F3N2O5/c1-13(2)23-17(22(33-38-23)21-19(27)4-3-5-20(21)28)12-36-16-10-18(26(29,30)31)24(32-11-16)37-15-8-6-14(7-9-15)25(34)35/h3-11,13H,12H2,1-2H3,(H,34,35)
InChIKeyZFSTVTCAGFZFMA-UHFFFAOYSA-N
MW567.35 g/mol
LogP8.26
Rot. Bonds8

About 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25002758) has the molecular formula C26H19Cl2F3N2O5 and a molecular weight of 567.35 g/mol. Its IUPAC name is 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25002758
Molecular FormulaC26H19Cl2F3N2O5
Molecular Weight567.35 g/mol
Exact Mass566.06
IUPAC Name4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(Oc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H19Cl2F3N2O5/c1-13(2)23-17(22(33-38-23)21-19(27)4-3-5-20(21)28)12-36-16-10-18(26(29,30)31)24(32-11-16)37-15-8-6-14(7-9-15)25(34)35/h3-11,13H,12H2,1-2H3,(H,34,35)
InChIKeyZFSTVTCAGFZFMA-UHFFFAOYSA-N
XLogP8.26
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.35
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25002758) is 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(Oc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is ZFSTVTCAGFZFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N2O5/c1-13(2)23-17(22(33-38-23)21-19(27)4-3-5-20(21)28)12-36-16-10-18(26(29,30)31)24(32-11-16)37-15-8-6-14(7-9-15)25(34)35/h3-11,13H,12H2,1-2H3,(H,34,35).
What are the key properties of 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 567.35 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25002758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).