[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H17N3O6 — CID 7696989

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H17N3O6/c1-13(28-18(24)12-5-14-3-10-17(27-2)11-4-14)19-21-22-20(29-19)15-6-8-16(9-7-15)23(25)26/h3-13H,1-2H3/b12-5+/t13-/m0/s1
InChIKeyGTODVGKWUHBAQV-YFTXEMMHSA-N
MW395.37 g/mol
LogP3.97
Rot. Bonds7

About [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7696989) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7696989
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H17N3O6/c1-13(28-18(24)12-5-14-3-10-17(27-2)11-4-14)19-21-22-20(29-19)15-6-8-16(9-7-15)23(25)26/h3-13H,1-2H3/b12-5+/t13-/m0/s1
InChIKeyGTODVGKWUHBAQV-YFTXEMMHSA-N
XLogP3.97
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697786
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7715957
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55389931
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286153
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676385
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 55384317
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7696989) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GTODVGKWUHBAQV-YFTXEMMHSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-13(28-18(24)12-5-14-3-10-17(27-2)11-4-14)19-21-22-20(29-19)15-6-8-16(9-7-15)23(25)26/h3-13H,1-2H3/b12-5+/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 395.37 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7696989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).