(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

C27H24N4O4 — CID 91635403

IUPAC(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCc1ccccc1)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C27H24N4O4/c32-26(15-14-21-8-3-1-4-9-21)30(18-16-22-10-5-2-6-11-22)19-17-25-28-27(29-35-25)23-12-7-13-24(20-23)31(33)34/h1-15,20H,16-19H2/b15-14+
InChIKeyONIHVKPFYNKTLN-CCEZHUSRSA-N
MW468.51 g/mol
LogP4.97
Rot. Bonds10

About (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 91635403) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID91635403
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCc1ccccc1)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C27H24N4O4/c32-26(15-14-21-8-3-1-4-9-21)30(18-16-22-10-5-2-6-11-22)19-17-25-28-27(29-35-25)23-12-7-13-24(20-23)31(33)34/h1-15,20H,16-19H2/b15-14+
InChIKeyONIHVKPFYNKTLN-CCEZHUSRSA-N
XLogP4.97
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.97
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

N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
(E)-N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 83273342
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951743
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (CID 91635403) is (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/c1ccccc1)N(CCc1ccccc1)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is ONIHVKPFYNKTLN-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-26(15-14-21-8-3-1-4-9-21)30(18-16-22-10-5-2-6-11-22)19-17-25-28-27(29-35-25)23-12-7-13-24(20-23)31(33)34/h1-15,20H,16-19H2/b15-14+.
What are the key properties of (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 91635403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).