ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate

C19H15NO4 — CID 691731

IUPACethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO4/c1-2-24-19(23)12-7-9-13(10-8-12)20-16-11-17(21)18(22)15-6-4-3-5-14(15)16/h3-11,20H,2H2,1H3
InChIKeyBJFPPILHFRTJTD-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate

ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate (PubChem CID 691731) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
PubChem CID691731
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Nameethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO4/c1-2-24-19(23)12-7-9-13(10-8-12)20-16-11-17(21)18(22)15-6-4-3-5-14(15)16/h3-11,20H,2H2,1H3
InChIKeyBJFPPILHFRTJTD-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate (CID 691731) is ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate?
The InChIKey is BJFPPILHFRTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-24-19(23)12-7-9-13(10-8-12)20-16-11-17(21)18(22)15-6-4-3-5-14(15)16/h3-11,20H,2H2,1H3.
What are the key properties of ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate?
ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate has a molecular weight of 321.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate is sourced from PubChem (CID 691731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).