[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H19N3O6 — CID 7845725

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-16-10-6-9-14(19(16)28-2)11-12-18(26)29-13-17(25)22-21-24-23-20(30-21)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b12-11+
InChIKeyGAODAPKAQSNQSK-VAWYXSNFSA-N
MW409.40 g/mol
LogP2.95
Rot. Bonds8

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 7845725) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID7845725
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-16-10-6-9-14(19(16)28-2)11-12-18(26)29-13-17(25)22-21-24-23-20(30-21)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b12-11+
InChIKeyGAODAPKAQSNQSK-VAWYXSNFSA-N
XLogP2.95
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 7845725) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1OC.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GAODAPKAQSNQSK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-16-10-6-9-14(19(16)28-2)11-12-18(26)29-13-17(25)22-21-24-23-20(30-21)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b12-11+.
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 409.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7845725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).