[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C16H16N2O6 — CID 16579405

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc1OC
InChIInChI=1S/C16H16N2O6/c1-21-12-5-3-11(9-13(12)22-2)4-6-16(20)23-10-15(19)17-14-7-8-24-18-14/h3-9H,10H2,1-2H3,(H,17,18,19)/b6-4+
InChIKeyWNNJBYZQWFMWJM-GQCTYLIASA-N
MW332.31 g/mol
LogP1.89
Rot. Bonds7

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 16579405) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID16579405
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc1OC
InChIInChI=1S/C16H16N2O6/c1-21-12-5-3-11(9-13(12)22-2)4-6-16(20)23-10-15(19)17-14-7-8-24-18-14/h3-9H,10H2,1-2H3,(H,17,18,19)/b6-4+
InChIKeyWNNJBYZQWFMWJM-GQCTYLIASA-N
XLogP1.89
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 16593288
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596081
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16594218
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16596241
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 16579405) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc1OC.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is WNNJBYZQWFMWJM-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16N2O6/c1-21-12-5-3-11(9-13(12)22-2)4-6-16(20)23-10-15(19)17-14-7-8-24-18-14/h3-9H,10H2,1-2H3,(H,17,18,19)/b6-4+.
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 332.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).