ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate

C21H19NO4 — CID 22550510

IUPACethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c1
InChIInChI=1S/C21H19NO4/c1-4-26-21(25)15-6-5-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12(2)13(3)10-14/h5-11,22H,4H2,1-3H3
InChIKeyGCUASGXLOWSYTK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate

ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (PubChem CID 22550510) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
PubChem CID22550510
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c1
InChIInChI=1S/C21H19NO4/c1-4-26-21(25)15-6-5-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12(2)13(3)10-14/h5-11,22H,4H2,1-3H3
InChIKeyGCUASGXLOWSYTK-UHFFFAOYSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 126459405
ethyl 3-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]amino]benzoate
CID 22511972
3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550487
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
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ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
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CID 61325546
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20881472
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557
ethyl 3-(cyanoamino)benzoate
CID 130015353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (CID 22550510) is ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)c1.
What is the InChIKey of ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The InChIKey is GCUASGXLOWSYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-4-26-21(25)15-6-5-7-16(11-15)22-18-17(19(23)20(18)24)14-9-8-12(2)13(3)10-14/h5-11,22H,4H2,1-3H3.
What are the key properties of ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is sourced from PubChem (CID 22550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).