1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H24N2O6 — CID 46824256

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-14-6-9-17(10-7-14)23-25-24-22(31-23)15(2)30-20(26)11-8-16-12-18(27-3)21(29-5)19(13-16)28-4/h6-13,15H,1-5H3/b11-8+
InChIKeyNAAJFVAAMYSJDE-DHZHZOJOSA-N
MW424.45 g/mol
LogP4.39
Rot. Bonds8

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 46824256) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID46824256
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-14-6-9-17(10-7-14)23-25-24-22(31-23)15(2)30-20(26)11-8-16-12-18(27-3)21(29-5)19(13-16)28-4/h6-13,15H,1-5H3/b11-8+
InChIKeyNAAJFVAAMYSJDE-DHZHZOJOSA-N
XLogP4.39
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148
[(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-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 8601321
1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
CID 9415984
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286153
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18272343
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 46824256) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is NAAJFVAAMYSJDE-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-14-6-9-17(10-7-14)23-25-24-22(31-23)15(2)30-20(26)11-8-16-12-18(27-3)21(29-5)19(13-16)28-4/h6-13,15H,1-5H3/b11-8+.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46824256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).