2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate

C18H20N2O3 — CID 176756039

IUPAC2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-3-13(2)12-23-18(22)14-4-6-15(7-5-14)19-20-16-8-10-17(21)11-9-16/h4-11,13,21H,3,12H2,1-2H3/b20-19+
InChIKeyZNOPOCJPSDKTCR-FMQUCBEESA-N
MW312.37 g/mol
LogP5.01
Rot. Bonds6

About 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate

2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 176756039) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID176756039
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-3-13(2)12-23-18(22)14-4-6-15(7-5-14)19-20-16-8-10-17(21)11-9-16/h4-11,13,21H,3,12H2,1-2H3/b20-19+
InChIKeyZNOPOCJPSDKTCR-FMQUCBEESA-N
XLogP5.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbutyl 4-iodobenzoate
CID 71343005
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
CID 139679168
[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
CID 11177407
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2R,3R)-2-ethyl-3-(4-hydroxybenzoyl)oxyhexyl] 4-hydroxybenzoate
CID 132850623

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate (CID 176756039) is 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate is CCC(C)COC(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is ZNOPOCJPSDKTCR-FMQUCBEESA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-13(2)12-23-18(22)14-4-6-15(7-5-14)19-20-16-8-10-17(21)11-9-16/h4-11,13,21H,3,12H2,1-2H3/b20-19+.
What are the key properties of 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate?
2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 176756039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).