methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate

C26H25F3N2O4S — CID 23549381

IUPACmethyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1csc(-c2ccccc2)n1
InChIInChI=1S/C26H25F3N2O4S/c1-4-9-16-13-18-21(35-31-23(18)26(27,28)29)17(10-5-2)20(16)34-22(25(32)33-3)19-14-36-24(30-19)15-11-7-6-8-12-15/h6-8,11-14,22H,4-5,9-10H2,1-3H3
InChIKeyVILWGFAOKCLQRK-UHFFFAOYSA-N
MW518.56 g/mol
LogP7.17
Rot. Bonds9

About methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate

methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 23549381) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID23549381
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Namemethyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1csc(-c2ccccc2)n1
InChIInChI=1S/C26H25F3N2O4S/c1-4-9-16-13-18-21(35-31-23(18)26(27,28)29)17(10-5-2)20(16)34-22(25(32)33-3)19-14-36-24(30-19)15-11-7-6-8-12-15/h6-8,11-14,22H,4-5,9-10H2,1-3H3
InChIKeyVILWGFAOKCLQRK-UHFFFAOYSA-N
XLogP7.17
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate (CID 23549381) is methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)OC)c1csc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is VILWGFAOKCLQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-4-9-16-13-18-21(35-31-23(18)26(27,28)29)17(10-5-2)20(16)34-22(25(32)33-3)19-14-36-24(30-19)15-11-7-6-8-12-15/h6-8,11-14,22H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate?
methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 518.56 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 23549381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).