2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid

C20H26N2O3 — CID 136655699

IUPAC2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCc1cc(/N=N/c2ccc(C)cc2)ccc1O
InChIInChI=1S/C15H16N2O.C5H10O2/c1-3-12-10-14(8-9-15(12)18)17-16-13-6-4-11(2)5-7-13;1-3-4(2)5(6)7/h4-10,18H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)/b17-16+;
InChIKeyBHCQTPOXMXCYBF-CMBBICFISA-N
MW342.44 g/mol
LogP5.80
Rot. Bonds5

About 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid

2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid (PubChem CID 136655699) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid
PubChem CID136655699
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCc1cc(/N=N/c2ccc(C)cc2)ccc1O
InChIInChI=1S/C15H16N2O.C5H10O2/c1-3-12-10-14(8-9-15(12)18)17-16-13-6-4-11(2)5-7-13;1-3-4(2)5(6)7/h4-10,18H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)/b17-16+;
InChIKeyBHCQTPOXMXCYBF-CMBBICFISA-N
XLogP5.80
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid?
The IUPAC name of 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid (CID 136655699) is 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid is CCC(C)C(=O)O.CCc1cc(/N=N/c2ccc(C)cc2)ccc1O.
What is the InChIKey of 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid?
The InChIKey is BHCQTPOXMXCYBF-CMBBICFISA-N. The full InChI is InChI=1S/C15H16N2O.C5H10O2/c1-3-12-10-14(8-9-15(12)18)17-16-13-6-4-11(2)5-7-13;1-3-4(2)5(6)7/h4-10,18H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)/b17-16+;.
What are the key properties of 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid?
2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid has a molecular weight of 342.44 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methylphenyl)diazenyl]phenol;2-methylbutanoic acid is sourced from PubChem (CID 136655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).