methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

C19H18Cl2N2O6 — CID 6381224

IUPACmethyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C19H18Cl2N2O6/c1-5-28-19(26)16(24)10(9-23(2)3)17-14(18(25)27-4)15(22-29-17)13-11(20)7-6-8-12(13)21/h6-9H,5H2,1-4H3/b10-9+
InChIKeyJDNWXSIHMFUKEJ-MDZDMXLPSA-N
MW441.27 g/mol
LogP3.47
Rot. Bonds7

About methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (PubChem CID 6381224) has the molecular formula C19H18Cl2N2O6 and a molecular weight of 441.27 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
PubChem CID6381224
Molecular FormulaC19H18Cl2N2O6
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C19H18Cl2N2O6/c1-5-28-19(26)16(24)10(9-23(2)3)17-14(18(25)27-4)15(22-29-17)13-11(20)7-6-8-12(13)21/h6-9H,5H2,1-4H3/b10-9+
InChIKeyJDNWXSIHMFUKEJ-MDZDMXLPSA-N
XLogP3.47
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (CID 6381224) is methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is JDNWXSIHMFUKEJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6/c1-5-28-19(26)16(24)10(9-23(2)3)17-14(18(25)27-4)15(22-29-17)13-11(20)7-6-8-12(13)21/h6-9H,5H2,1-4H3/b10-9+.
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 441.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-[(Z)-1-(dimethylamino)-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 6381224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).