tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate

C31H34FN3O4 — CID 66678415

IUPACtert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate
SMILESCCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C31H34FN3O4/c1-7-37-27-17-22(14-15-25(27)24-11-9-8-10-20(24)2)30-33-29(34-39-30)21-12-13-23(26(32)16-21)18-35(6)19-28(36)38-31(3,4)5/h8-17H,7,18-19H2,1-6H3
InChIKeyYPRAHSKYKHPWJG-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.69
Rot. Bonds9

About tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate

tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate (PubChem CID 66678415) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate
PubChem CID66678415
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Nametert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate
SMILESCCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C31H34FN3O4/c1-7-37-27-17-22(14-15-25(27)24-11-9-8-10-20(24)2)30-33-29(34-39-30)21-12-13-23(26(32)16-21)18-35(6)19-28(36)38-31(3,4)5/h8-17H,7,18-19H2,1-6H3
InChIKeyYPRAHSKYKHPWJG-UHFFFAOYSA-N
XLogP6.69
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate (CID 66678415) is tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate is CCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate?
The InChIKey is YPRAHSKYKHPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-7-37-27-17-22(14-15-25(27)24-11-9-8-10-20(24)2)30-33-29(34-39-30)21-12-13-23(26(32)16-21)18-35(6)19-28(36)38-31(3,4)5/h8-17H,7,18-19H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate?
tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate has a molecular weight of 531.63 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetate is sourced from PubChem (CID 66678415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).