methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate

C23H16N4O6 — CID 136664725

IUPACmethyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(/N=N/c3ccc([N+](=O)[O-])cn3)c(O)c3ccccc23)cc1
InChIInChI=1S/C23H16N4O6/c1-32-23(29)14-6-9-16(10-7-14)33-20-12-19(22(28)18-5-3-2-4-17(18)20)25-26-21-11-8-15(13-24-21)27(30)31/h2-13,28H,1H3/b26-25+
InChIKeyJBUHEGZDIQSVNT-OCEACIFDSA-N
MW444.40 g/mol
LogP5.84
Rot. Bonds6

About methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate

methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate (PubChem CID 136664725) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate
PubChem CID136664725
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Namemethyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(/N=N/c3ccc([N+](=O)[O-])cn3)c(O)c3ccccc23)cc1
InChIInChI=1S/C23H16N4O6/c1-32-23(29)14-6-9-16(10-7-14)33-20-12-19(22(28)18-5-3-2-4-17(18)20)25-26-21-11-8-15(13-24-21)27(30)31/h2-13,28H,1H3/b26-25+
InChIKeyJBUHEGZDIQSVNT-OCEACIFDSA-N
XLogP5.84
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate?
The IUPAC name of methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate (CID 136664725) is methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate?
The canonical SMILES for methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate is COC(=O)c1ccc(Oc2cc(/N=N/c3ccc([N+](=O)[O-])cn3)c(O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate?
The InChIKey is JBUHEGZDIQSVNT-OCEACIFDSA-N. The full InChI is InChI=1S/C23H16N4O6/c1-32-23(29)14-6-9-16(10-7-14)33-20-12-19(22(28)18-5-3-2-4-17(18)20)25-26-21-11-8-15(13-24-21)27(30)31/h2-13,28H,1H3/b26-25+.
What are the key properties of methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate?
methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate has a molecular weight of 444.40 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl]oxybenzoate is sourced from PubChem (CID 136664725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).