4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol

C38H32N4O5 — CID 159605482

IUPAC4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol
SMILESO=C(O)c1ccccc1/N=N/c1ccc(O)cc1.Oc1ccc(/N=N/c2ccccc2)cc1.Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H10N2O3.C13H12O.C12H10N2O/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,(H,17,18);1-9,14H,10H2;1-9,15H/b15-14+;;14-13+
InChIKeyMMAKDJNCVFKGNR-FASBXLLLSA-N
MW624.70 g/mol
LogP10.30
Rot. Bonds7

About 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol

4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol (PubChem CID 159605482) has the molecular formula C38H32N4O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol.

Molecular Properties

Compound Name4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol
PubChem CID159605482
Molecular FormulaC38H32N4O5
Molecular Weight624.70 g/mol
Exact Mass624.24
IUPAC Name4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol
SMILESO=C(O)c1ccccc1/N=N/c1ccc(O)cc1.Oc1ccc(/N=N/c2ccccc2)cc1.Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H10N2O3.C13H12O.C12H10N2O/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,(H,17,18);1-9,14H,10H2;1-9,15H/b15-14+;;14-13+
InChIKeyMMAKDJNCVFKGNR-FASBXLLLSA-N
XLogP10.30
TPSA147.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
4-[[2-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]phenol
CID 174765894
N-ethyl-2-[(4-hydroxyphenyl)diazenyl]benzamide
CID 173282434
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
CID 131886054
CID 131886054
bis(benzene-1,4-diol);benzylbenzene
CID 159915102
2-phenyldiazenylbenzamide
CID 3752866
2-amino-1-(2-phenyldiazenylphenyl)ethanone
CID 175689798
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid
CID 91490207
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135774565

Frequently Asked Questions

What is the IUPAC name of 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol?
The IUPAC name of 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol (CID 159605482) is 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol.
What is the SMILES notation for 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol?
The canonical SMILES for 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol is O=C(O)c1ccccc1/N=N/c1ccc(O)cc1.Oc1ccc(/N=N/c2ccccc2)cc1.Oc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol?
The InChIKey is MMAKDJNCVFKGNR-FASBXLLLSA-N. The full InChI is InChI=1S/C13H10N2O3.C13H12O.C12H10N2O/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-8,16H,(H,17,18);1-9,14H,10H2;1-9,15H/b15-14+;;14-13+.
What are the key properties of 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol?
4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol has a molecular weight of 624.70 g/mol, XLogP of 10.30, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol is sourced from PubChem (CID 159605482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).