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

C19H14ClN3O5 — CID 7697786

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H14ClN3O5/c1-12(27-17(24)11-4-13-2-7-15(20)8-3-13)18-21-22-19(28-18)14-5-9-16(10-6-14)23(25)26/h2-12H,1H3/b11-4+/t12-/m1/s1
InChIKeyUYHYRNQEEKCYSW-KBVBDRTLSA-N
MW399.79 g/mol
LogP4.62
Rot. Bonds6

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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7697786) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7697786
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H14ClN3O5/c1-12(27-17(24)11-4-13-2-7-15(20)8-3-13)18-21-22-19(28-18)14-5-9-16(10-6-14)23(25)26/h2-12H,1H3/b11-4+/t12-/m1/s1
InChIKeyUYHYRNQEEKCYSW-KBVBDRTLSA-N
XLogP4.62
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
[(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
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697811
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(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] 4-oxopentanoate
CID 40763670
methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 55384317

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7697786) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is UYHYRNQEEKCYSW-KBVBDRTLSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c1-12(27-17(24)11-4-13-2-7-15(20)8-3-13)18-21-22-19(28-18)14-5-9-16(10-6-14)23(25)26/h2-12H,1H3/b11-4+/t12-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 399.79 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7697786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).