tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate

C31H35N3O4 — CID 58554108

IUPACtert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate
SMILESCOCc1cc(-c2nc(-c3cnc(CCCC(=O)OC(C)(C)C)c(C)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C31H35N3O4/c1-20-10-7-8-11-25(20)26-15-14-22(17-24(26)19-36-6)30-33-29(34-38-30)23-16-21(2)27(32-18-23)12-9-13-28(35)37-31(3,4)5/h7-8,10-11,14-18H,9,12-13,19H2,1-6H3
InChIKeySPUMFUISYSTQLF-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.89
Rot. Bonds9

About tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate

tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate (PubChem CID 58554108) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate
PubChem CID58554108
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Nametert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate
SMILESCOCc1cc(-c2nc(-c3cnc(CCCC(=O)OC(C)(C)C)c(C)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C31H35N3O4/c1-20-10-7-8-11-25(20)26-15-14-22(17-24(26)19-36-6)30-33-29(34-38-30)23-16-21(2)27(32-18-23)12-9-13-28(35)37-31(3,4)5/h7-8,10-11,14-18H,9,12-13,19H2,1-6H3
InChIKeySPUMFUISYSTQLF-UHFFFAOYSA-N
XLogP6.89
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66677970
tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678210
4-[3-chloro-5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butanoic acid
CID 58554087
3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46909302
5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 46908810
tert-butyl 3-[[3-chloro-5-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoate
CID 67135479
4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
CID 58554129
tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66652848
ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
CID 66678371
tert-butyl 2-[[3-chloro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydropyridin-2-yl]amino]acetate
CID 89033854
methyl 3-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 25255773
3-[3-chloro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propan-1-ol
CID 58554158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate?
The IUPAC name of tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate (CID 58554108) is tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate?
The canonical SMILES for tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate is COCc1cc(-c2nc(-c3cnc(CCCC(=O)OC(C)(C)C)c(C)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate?
The InChIKey is SPUMFUISYSTQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-20-10-7-8-11-25(20)26-15-14-22(17-24(26)19-36-6)30-33-29(34-38-30)23-16-21(2)27(32-18-23)12-9-13-28(35)37-31(3,4)5/h7-8,10-11,14-18H,9,12-13,19H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate?
tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate has a molecular weight of 513.64 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]butanoate is sourced from PubChem (CID 58554108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).