2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid

C21H17N5O5 — CID 135510125

IUPAC2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(=O)c2cccnc2)c1O
InChIInChI=1S/C21H17N5O5/c1-31-18-10-15(24-25-17-7-3-2-6-16(17)21(29)30)9-14(19(18)27)12-23-26-20(28)13-5-4-8-22-11-13/h2-12,27H,1H3,(H,26,28)(H,29,30)/b23-12+,25-24+
InChIKeyOAUBHQNFBHFTEW-BYGYOCHOSA-N
MW419.40 g/mol
LogP3.67
Rot. Bonds7

About 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid

2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid (PubChem CID 135510125) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid
PubChem CID135510125
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(=O)c2cccnc2)c1O
InChIInChI=1S/C21H17N5O5/c1-31-18-10-15(24-25-17-7-3-2-6-16(17)21(29)30)9-14(19(18)27)12-23-26-20(28)13-5-4-8-22-11-13/h2-12,27H,1H3,(H,26,28)(H,29,30)/b23-12+,25-24+
InChIKeyOAUBHQNFBHFTEW-BYGYOCHOSA-N
XLogP3.67
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid (CID 135510125) is 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid is COc1cc(/N=N/c2ccccc2C(=O)O)cc(/C=N/NC(=O)c2cccnc2)c1O.
What is the InChIKey of 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid?
The InChIKey is OAUBHQNFBHFTEW-BYGYOCHOSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-31-18-10-15(24-25-17-7-3-2-6-16(17)21(29)30)9-14(19(18)27)12-23-26-20(28)13-5-4-8-22-11-13/h2-12,27H,1H3,(H,26,28)(H,29,30)/b23-12+,25-24+.
What are the key properties of 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid?
2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid has a molecular weight of 419.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-methoxy-5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135510125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).