2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid

C21H17N3O4 — CID 136901151

IUPAC2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
SMILESCOc1ccc(/N=C/c2cc(/N=N/c3ccccc3C(=O)O)ccc2O)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-9-6-15(7-10-17)22-13-14-12-16(8-11-20(14)25)23-24-19-5-3-2-4-18(19)21(26)27/h2-13,25H,1H3,(H,26,27)/b22-13+,24-23+
InChIKeyNZNHJKOIVZHJQL-QTANEOQUSA-N
MW375.38 g/mol
LogP5.26
Rot. Bonds6

About 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid

2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid (PubChem CID 136901151) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
PubChem CID136901151
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
SMILESCOc1ccc(/N=C/c2cc(/N=N/c3ccccc3C(=O)O)ccc2O)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-9-6-15(7-10-17)22-13-14-12-16(8-11-20(14)25)23-24-19-5-3-2-4-18(19)21(26)27/h2-13,25H,1H3,(H,26,27)/b22-13+,24-23+
InChIKeyNZNHJKOIVZHJQL-QTANEOQUSA-N
XLogP5.26
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 177256442
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
2-[[3-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-phenyldiazenylphenol
CID 136823529
4-methoxy-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
CID 135787695
1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135800192
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
4-phenyldiazenyl-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 137158226
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
CID 135429988
methyl N-[(Z)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
CID 135783700
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 136775481
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 2768021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid (CID 136901151) is 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid is COc1ccc(/N=C/c2cc(/N=N/c3ccccc3C(=O)O)ccc2O)cc1.
What is the InChIKey of 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid?
The InChIKey is NZNHJKOIVZHJQL-QTANEOQUSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-17-9-6-15(7-10-17)22-13-14-12-16(8-11-20(14)25)23-24-19-5-3-2-4-18(19)21(26)27/h2-13,25H,1H3,(H,26,27)/b22-13+,24-23+.
What are the key properties of 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid?
2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 136901151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).