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

C20H18N4O5 — CID 52702881

IUPACethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H18N4O5/c1-2-28-19(25)11-8-14-6-9-16(10-7-14)21-13-18-22-20(23-29-18)15-4-3-5-17(12-15)24(26)27/h3-12,21H,2,13H2,1H3/b11-8+
InChIKeyQUHPMKAHBZLTFW-DHZHZOJOSA-N
MW394.39 g/mol
LogP3.83
Rot. Bonds8

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

ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate (PubChem CID 52702881) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
PubChem CID52702881
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Nameethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H18N4O5/c1-2-28-19(25)11-8-14-6-9-16(10-7-14)21-13-18-22-20(23-29-18)15-4-3-5-17(12-15)24(26)27/h3-12,21H,2,13H2,1H3/b11-8+
InChIKeyQUHPMKAHBZLTFW-DHZHZOJOSA-N
XLogP3.83
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-ethyl-N-[[3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]methyl]acetamide
CID 87028979
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
CID 86919307
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-fluoren-2-amine
CID 60535421
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate (CID 52702881) is ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate?
The InChIKey is QUHPMKAHBZLTFW-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-2-28-19(25)11-8-14-6-9-16(10-7-14)21-13-18-22-20(23-29-18)15-4-3-5-17(12-15)24(26)27/h3-12,21H,2,13H2,1H3/b11-8+.
What are the key properties of ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate has a molecular weight of 394.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 52702881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).