tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C22H28F2N2O3 — CID 156537857

IUPACtert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(Cc2ccc(C(F)(F)CCCC)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F2N2O3/c1-6-7-12-22(23,24)17-10-8-16(9-11-17)14-18-25-19(29-26-18)13-15(2)20(27)28-21(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyACRYSNHPRCUPHC-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.38
Rot. Bonds9

About tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156537857) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156537857
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(Cc2ccc(C(F)(F)CCCC)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F2N2O3/c1-6-7-12-22(23,24)17-10-8-16(9-11-17)14-18-25-19(29-26-18)13-15(2)20(27)28-21(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyACRYSNHPRCUPHC-UHFFFAOYSA-N
XLogP5.38
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156537857) is tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(Cc2ccc(C(F)(F)CCCC)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is ACRYSNHPRCUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-6-7-12-22(23,24)17-10-8-16(9-11-17)14-18-25-19(29-26-18)13-15(2)20(27)28-21(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3.
What are the key properties of tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 406.47 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156537857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).