5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid

C16H14N2O5 — CID 90925844

IUPAC5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C16H14N2O5/c1-23-14-4-2-10(3-5-14)9-17-18-13-7-11(15(19)20)6-12(8-13)16(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22)/b18-17+
InChIKeyJDDSYCPUIQPPID-ISLYRVAYSA-N
MW314.30 g/mol
LogP3.38
Rot. Bonds6

About 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid

5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 90925844) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
PubChem CID90925844
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C16H14N2O5/c1-23-14-4-2-10(3-5-14)9-17-18-13-7-11(15(19)20)6-12(8-13)16(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22)/b18-17+
InChIKeyJDDSYCPUIQPPID-ISLYRVAYSA-N
XLogP3.38
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
(4-methoxyphenyl)methyliminocarbamothioic S-acid
CID 175036272
4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
CID 91897133
2-fluoro-4-[[(4-methoxyphenyl)diazenyl]methyl]phenol
CID 71544063
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
(3,5-dicarboxyphenyl)-bis(4-methoxyphenyl)azanium
CID 23412525
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
(4-methoxyphenyl)methyl-(2-methylquinolin-4-yl)diazene
CID 91898142

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid (CID 90925844) is 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid is COc1ccc(C/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is JDDSYCPUIQPPID-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-23-14-4-2-10(3-5-14)9-17-18-13-7-11(15(19)20)6-12(8-13)16(21)22/h2-8H,9H2,1H3,(H,19,20)(H,21,22)/b18-17+.
What are the key properties of 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid?
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90925844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).