ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate

C25H18N4O4 — CID 18558916

IUPACethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18N4O4/c1-2-33-25(32)15-11-13-16(14-12-15)26-21-22(29-20-10-6-5-9-19(20)27-28-29)24(31)18-8-4-3-7-17(18)23(21)30/h3-14,26H,2H2,1H3
InChIKeyRHMILIMCFBZKTF-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.97
Rot. Bonds5

About ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate

ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate (PubChem CID 18558916) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate
PubChem CID18558916
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Nameethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18N4O4/c1-2-33-25(32)15-11-13-16(14-12-15)26-21-22(29-20-10-6-5-9-19(20)27-28-29)24(31)18-8-4-3-7-17(18)23(21)30/h3-14,26H,2H2,1H3
InChIKeyRHMILIMCFBZKTF-UHFFFAOYSA-N
XLogP3.97
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate (CID 18558916) is ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate?
The InChIKey is RHMILIMCFBZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-2-33-25(32)15-11-13-16(14-12-15)26-21-22(29-20-10-6-5-9-19(20)27-28-29)24(31)18-8-4-3-7-17(18)23(21)30/h3-14,26H,2H2,1H3.
What are the key properties of ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate?
ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate has a molecular weight of 438.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(benzotriazol-1-yl)-1,4-dioxonaphthalen-2-yl]amino]benzoate is sourced from PubChem (CID 18558916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).