2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol

C21H18BrN3O2 — CID 2848184

IUPAC2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
SMILESCCc1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1
InChIInChI=1S/C21H18BrN3O2/c1-2-14-6-8-21(27)19(10-14)23-13-15-11-18(7-9-20(15)26)25-24-17-5-3-4-16(22)12-17/h3-13,26-27H,2H2,1H3/b23-13+,25-24+
InChIKeyHDONNSKTZIXDNM-JLUADYMRSA-N
MW424.30 g/mol
LogP6.59
Rot. Bonds5

About 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol

2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol (PubChem CID 2848184) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol.

Molecular Properties

Compound Name2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
PubChem CID2848184
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
SMILESCCc1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1
InChIInChI=1S/C21H18BrN3O2/c1-2-14-6-8-21(27)19(10-14)23-13-15-11-18(7-9-20(15)26)25-24-17-5-3-4-16(22)12-17/h3-13,26-27H,2H2,1H3/b23-13+,25-24+
InChIKeyHDONNSKTZIXDNM-JLUADYMRSA-N
XLogP6.59
TPSA77.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol?
The IUPAC name of 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol (CID 2848184) is 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol.
What is the SMILES notation for 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol?
The canonical SMILES for 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol is CCc1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1.
What is the InChIKey of 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol?
The InChIKey is HDONNSKTZIXDNM-JLUADYMRSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-2-14-6-8-21(27)19(10-14)23-13-15-11-18(7-9-20(15)26)25-24-17-5-3-4-16(22)12-17/h3-13,26-27H,2H2,1H3/b23-13+,25-24+.
What are the key properties of 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol?
2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol has a molecular weight of 424.30 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol is sourced from PubChem (CID 2848184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).