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

C19H16N4O5 — CID 73340027

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O5/c1-27-16-9-4-14(5-10-16)12-18-21-22-19(28-18)20-17(24)11-6-13-2-7-15(8-3-13)23(25)26/h2-11H,12H2,1H3,(H,20,22,24)
InChIKeyFFJUWTQDGGIIBY-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.23
Rot. Bonds7

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

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 73340027) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID73340027
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H16N4O5/c1-27-16-9-4-14(5-10-16)12-18-21-22-19(28-18)20-17(24)11-6-13-2-7-15(8-3-13)23(25)26/h2-11H,12H2,1H3,(H,20,22,24)
InChIKeyFFJUWTQDGGIIBY-UHFFFAOYSA-N
XLogP3.23
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 74908813
(Z)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16854177
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3369019
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
(E)-N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-phenylprop-2-enamide
CID 16917343
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74907288
3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74907270
3-(4-nitrophenyl)-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 3368130
3-(4-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 5244031
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4122221

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 73340027) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is FFJUWTQDGGIIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-27-16-9-4-14(5-10-16)12-18-21-22-19(28-18)20-17(24)11-6-13-2-7-15(8-3-13)23(25)26/h2-11H,12H2,1H3,(H,20,22,24).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 380.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73340027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).