ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate

C52H56F6N4O10 — CID 157382434

IUPACethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.CCOC(=O)C(C)C[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C26H29F3N2O5.C26H27F3N2O5/c2*1-6-33-25(32)16(4)13-17(5)35-20-10-7-18(8-11-20)24-30-23(31-36-24)19-9-12-22(34-15(2)3)21(14-19)26(27,28)29/h7-12,14-17H,6,13H2,1-5H3;7-15,17H,6H2,1-5H3/b;16-13+/t16?,17-;17-/m11/s1
InChIKeyBLASAHMEZLXDIC-DCPKEIJMSA-N
MW1011.03 g/mol
LogP13.05
Rot. Bonds19

About ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate

ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate (PubChem CID 157382434) has the molecular formula C52H56F6N4O10 and a molecular weight of 1011.03 g/mol. Its IUPAC name is ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate.

Molecular Properties

Compound Nameethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate
PubChem CID157382434
Molecular FormulaC52H56F6N4O10
Molecular Weight1011.03 g/mol
Exact Mass1010.39
IUPAC Nameethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.CCOC(=O)C(C)C[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C26H29F3N2O5.C26H27F3N2O5/c2*1-6-33-25(32)16(4)13-17(5)35-20-10-7-18(8-11-20)24-30-23(31-36-24)19-9-12-22(34-15(2)3)21(14-19)26(27,28)29/h7-12,14-17H,6,13H2,1-5H3;7-15,17H,6H2,1-5H3/b;16-13+/t16?,17-;17-/m11/s1
InChIKeyBLASAHMEZLXDIC-DCPKEIJMSA-N
XLogP13.05
TPSA167.36 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.03
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate with MolForge

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Related Compounds

3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)butanoic acid
CID 11496072
2-Methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 11662328
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
(1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)cyclopropane-1-carboxylic acid
CID 24825340
trans-(1R,2R)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 44439850
5-(2,3-Dihydrobenzofuran-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 2810520
3-[3,5-Bis(trifluoromethyl)phenyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 2810519
3-(4-(5-(4-Isopropoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11646599
3-(4-(5-(3-Cyano-4-(2,2,2-trifluoroethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 16038017
3-(4-(5-(4-Ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412867
3-(4-(5-(3-Cyano-4-(1,1,1-trifluoropropan-2-yloxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412971
3-(4-(5-(3-Cyano-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412994

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate?
The IUPAC name of ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate (CID 157382434) is ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate.
What is the SMILES notation for ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate?
The canonical SMILES for ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.CCOC(=O)C(C)C[C@@H](C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate?
The InChIKey is BLASAHMEZLXDIC-DCPKEIJMSA-N. The full InChI is InChI=1S/C26H29F3N2O5.C26H27F3N2O5/c2*1-6-33-25(32)16(4)13-17(5)35-20-10-7-18(8-11-20)24-30-23(31-36-24)19-9-12-22(34-15(2)3)21(14-19)26(27,28)29/h7-12,14-17H,6,13H2,1-5H3;7-15,17H,6H2,1-5H3/b;16-13+/t16?,17-;17-/m11/s1.
What are the key properties of ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate?
ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate has a molecular weight of 1011.03 g/mol, XLogP of 13.05, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pentanoate;ethyl (E,4R)-2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoate is sourced from PubChem (CID 157382434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).