[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C16H15ClN2O6 — CID 16593288

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc(Cl)c1OC
InChIInChI=1S/C16H15ClN2O6/c1-22-12-8-10(7-11(17)16(12)23-2)3-4-15(21)24-9-14(20)18-13-5-6-25-19-13/h3-8H,9H2,1-2H3,(H,18,19,20)/b4-3+
InChIKeyMNEXXNLQFGBLHK-ONEGZZNKSA-N
MW366.76 g/mol
LogP2.54
Rot. Bonds7

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 16593288) has the molecular formula C16H15ClN2O6 and a molecular weight of 366.76 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID16593288
Molecular FormulaC16H15ClN2O6
Molecular Weight366.76 g/mol
Exact Mass366.06
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc(Cl)c1OC
InChIInChI=1S/C16H15ClN2O6/c1-22-12-8-10(7-11(17)16(12)23-2)3-4-15(21)24-9-14(20)18-13-5-6-25-19-13/h3-8H,9H2,1-2H3,(H,18,19,20)/b4-3+
InChIKeyMNEXXNLQFGBLHK-ONEGZZNKSA-N
XLogP2.54
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.54
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-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16579405
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
dimethyl 5-[[2-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 41070385
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596081
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16594218

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 16593288) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccon2)cc(Cl)c1OC.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MNEXXNLQFGBLHK-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15ClN2O6/c1-22-12-8-10(7-11(17)16(12)23-2)3-4-15(21)24-9-14(20)18-13-5-6-25-19-13/h3-8H,9H2,1-2H3,(H,18,19,20)/b4-3+.
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 366.76 g/mol, XLogP of 2.54, 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-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16593288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).