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

C20H17NO4 — CID 126459405

IUPACethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C20H17NO4/c1-3-25-20(24)14-8-10-15(11-9-14)21-17-16(18(22)19(17)23)13-6-4-12(2)5-7-13/h4-11,21H,3H2,1-2H3
InChIKeyXVHRVOIVASSVKP-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (PubChem CID 126459405) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
PubChem CID126459405
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Nameethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C20H17NO4/c1-3-25-20(24)14-8-10-15(11-9-14)21-17-16(18(22)19(17)23)13-6-4-12(2)5-7-13/h4-11,21H,3H2,1-2H3
InChIKeyXVHRVOIVASSVKP-UHFFFAOYSA-N
XLogP3.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.18
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate (CID 126459405) is ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The InChIKey is XVHRVOIVASSVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-25-20(24)14-8-10-15(11-9-14)21-17-16(18(22)19(17)23)13-6-4-12(2)5-7-13/h4-11,21H,3H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate?
ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate has a molecular weight of 335.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate is sourced from PubChem (CID 126459405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).