[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C18H11Cl2N3O5 — CID 35779247

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H11Cl2N3O5/c19-13-5-1-11(15(20)9-13)4-8-17(24)27-10-16-21-22-18(28-16)12-2-6-14(7-3-12)23(25)26/h1-9H,10H2/b8-4+
InChIKeyHLYTYDLSAJHLFA-XBXARRHUSA-N
MW420.21 g/mol
LogP4.71
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 35779247) has the molecular formula C18H11Cl2N3O5 and a molecular weight of 420.21 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID35779247
Molecular FormulaC18H11Cl2N3O5
Molecular Weight420.21 g/mol
Exact Mass419.01
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H11Cl2N3O5/c19-13-5-1-11(15(20)9-13)4-8-17(24)27-10-16-21-22-18(28-16)12-2-6-14(7-3-12)23(25)26/h1-9H,10H2/b8-4+
InChIKeyHLYTYDLSAJHLFA-XBXARRHUSA-N
XLogP4.71
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605627
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 35790013
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6212241
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748297
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621859
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 4855681
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 2469443
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 35779247) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is HLYTYDLSAJHLFA-XBXARRHUSA-N. The full InChI is InChI=1S/C18H11Cl2N3O5/c19-13-5-1-11(15(20)9-13)4-8-17(24)27-10-16-21-22-18(28-16)12-2-6-14(7-3-12)23(25)26/h1-9H,10H2/b8-4+.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 420.21 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 35779247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).