1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate

C17H18N2O5 — CID 9415984

IUPAC1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H18N2O5/c1-4-22-14(20)9-10-15(21)23-12(3)16-18-19-17(24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+/t12-/m0/s1
InChIKeyZWWNBUMKTKJPGA-VMPCVLLUSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds6

About 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate (PubChem CID 9415984) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
PubChem CID9415984
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H18N2O5/c1-4-22-14(20)9-10-15(21)23-12(3)16-18-19-17(24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+/t12-/m0/s1
InChIKeyZWWNBUMKTKJPGA-VMPCVLLUSA-N
XLogP2.77
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7630797
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8602952
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 8913377
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8640970
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 9061001
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate (CID 9415984) is 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@@H](C)c1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate?
The InChIKey is ZWWNBUMKTKJPGA-VMPCVLLUSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-22-14(20)9-10-15(21)23-12(3)16-18-19-17(24-16)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/b10-9+/t12-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate has a molecular weight of 330.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 9415984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).