methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate

C19H20N2O6 — CID 6375549

IUPACmethyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H20N2O6/c1-5-26-19(24)16(22)13(11-21(2)3)17-14(18(23)25-4)15(20-27-17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/b13-11+
InChIKeyOUQPTJUZKCAVCT-ACCUITESSA-N
MW372.38 g/mol
LogP2.16
Rot. Bonds7

About methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate

methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 6375549) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID6375549
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H20N2O6/c1-5-26-19(24)16(22)13(11-21(2)3)17-14(18(23)25-4)15(20-27-17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/b13-11+
InChIKeyOUQPTJUZKCAVCT-ACCUITESSA-N
XLogP2.16
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
AA-516/31408054
CID 821958
Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-4-isoxazolecarboxylate
CID 6286530
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester
CID 16505266
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648615
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2450033
[2-(4-Fluorophenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629614
Methyl 3-(2-chlorophenyl)-5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-4-isoxazolecarboxylate
CID 5934545
Methyl 3-(2,6-dichlorophenyl)-5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-4-isoxazolecarboxylate
CID 6381224
(2-Oxo-2-piperidin-1-ylethyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614597
Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 70838

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate (CID 6375549) is methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate is CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is OUQPTJUZKCAVCT-ACCUITESSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-5-26-19(24)16(22)13(11-21(2)3)17-14(18(23)25-4)15(20-27-17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/b13-11+.
What are the key properties of methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 6375549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).