(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C19H15ClN4O4 — CID 99995976

IUPAC(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN4O4/c1-23(18(25)11-4-13-2-9-16(10-3-13)24(26)27)12-17-21-19(22-28-17)14-5-7-15(20)8-6-14/h2-11H,12H2,1H3/b11-4+
InChIKeyGZPSQRRONYMTMY-NYYWCZLTSA-N
MW398.81 g/mol
LogP3.97
Rot. Bonds6

About (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 99995976) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID99995976
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN4O4/c1-23(18(25)11-4-13-2-9-16(10-3-13)24(26)27)12-17-21-19(22-28-17)14-5-7-15(20)8-6-14/h2-11H,12H2,1H3/b11-4+
InChIKeyGZPSQRRONYMTMY-NYYWCZLTSA-N
XLogP3.97
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99998559
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 99997319
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,2-dimethylbenzamide
CID 8835627
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 99995976) is (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GZPSQRRONYMTMY-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-23(18(25)11-4-13-2-9-16(10-3-13)24(26)27)12-17-21-19(22-28-17)14-5-7-15(20)8-6-14/h2-11H,12H2,1H3/b11-4+.
What are the key properties of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 398.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 99995976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).