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

C19H16N4O6 — CID 3369019

IUPACN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)c(OC)c1
InChIInChI=1S/C19H16N4O6/c1-27-14-8-9-15(16(11-14)28-2)18-21-22-19(29-18)20-17(24)10-5-12-3-6-13(7-4-12)23(25)26/h3-11H,1-2H3,(H,20,22,24)
InChIKeyLXAAKLDRVRNVRE-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.31
Rot. Bonds7

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

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3369019) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3369019
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)c(OC)c1
InChIInChI=1S/C19H16N4O6/c1-27-14-8-9-15(16(11-14)28-2)18-21-22-19(29-18)20-17(24)10-5-12-3-6-13(7-4-12)23(25)26/h3-11H,1-2H3,(H,20,22,24)
InChIKeyLXAAKLDRVRNVRE-UHFFFAOYSA-N
XLogP3.31
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.31
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

(Z)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16854177
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 73340027
3-(4-nitrophenyl)-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 3368130
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4122221
3-(4-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 5244031
(E)-3-(4-nitrophenyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 2104472
(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 41028248
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848807
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(E)-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 92686414
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 3369019) is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LXAAKLDRVRNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-27-14-8-9-15(16(11-14)28-2)18-21-22-19(29-18)20-17(24)10-5-12-3-6-13(7-4-12)23(25)26/h3-11H,1-2H3,(H,20,22,24).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 396.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3369019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).