4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid

C19H22N2O3 — CID 135722125

IUPAC4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid
SMILESCC(C)C(C)Cc1cc(O)ccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O3/c1-12(2)13(3)10-15-11-17(22)8-9-18(15)21-20-16-6-4-14(5-7-16)19(23)24/h4-9,11-13,22H,10H2,1-3H3,(H,23,24)/b21-20+
InChIKeyPCYDKVPYGZLRDZ-QZQOTICOSA-N
MW326.40 g/mol
LogP5.34
Rot. Bonds6

About 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid

4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid (PubChem CID 135722125) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid
PubChem CID135722125
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid
SMILESCC(C)C(C)Cc1cc(O)ccc1/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O3/c1-12(2)13(3)10-15-11-17(22)8-9-18(15)21-20-16-6-4-14(5-7-16)19(23)24/h4-9,11-13,22H,10H2,1-3H3,(H,23,24)/b21-20+
InChIKeyPCYDKVPYGZLRDZ-QZQOTICOSA-N
XLogP5.34
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.34
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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Related Compounds

4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(3-hydroxyphenyl)diazenyl]benzoic acid
CID 101366550
4-[[5-hydroxy-2-[(8Z,10Z)-tetradeca-8,10-dienyl]phenyl]diazenyl]benzoic acid
CID 11419132
4-phenyldiazenylbenzoic acid
CID 15276
4-[(2-sulfanylphenyl)diazenyl]benzoic acid
CID 175186091
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
4-[(4-hydroxy-2-pentadecylphenyl)diazenyl]benzenesulfonic acid
CID 136827496
4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811
4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
CID 148723621
5-[(4-carboxyphenyl)diazenyl]-2-(hydroxymethyl)benzoic acid
CID 22084310

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid (CID 135722125) is 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid is CC(C)C(C)Cc1cc(O)ccc1/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid?
The InChIKey is PCYDKVPYGZLRDZ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12(2)13(3)10-15-11-17(22)8-9-18(15)21-20-16-6-4-14(5-7-16)19(23)24/h4-9,11-13,22H,10H2,1-3H3,(H,23,24)/b21-20+.
What are the key properties of 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid?
4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dimethylbutyl)-4-hydroxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135722125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).