[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate

C21H26N2O3 — CID 136634779

IUPAC[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/N=N/c2ccc(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H26N2O3/c1-5-6-7-20(25)26-17-11-8-15(9-12-17)22-23-16-10-13-19(24)18(14-16)21(2,3)4/h8-14,24H,5-7H2,1-4H3/b23-22+
InChIKeyGFRMTDRSVYGUAS-GHVJWSGMSA-N
MW354.45 g/mol
LogP6.20
Rot. Bonds6

About [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate

[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate (PubChem CID 136634779) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate
PubChem CID136634779
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/N=N/c2ccc(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H26N2O3/c1-5-6-7-20(25)26-17-11-8-15(9-12-17)22-23-16-10-13-19(24)18(14-16)21(2,3)4/h8-14,24H,5-7H2,1-4H3/b23-22+
InChIKeyGFRMTDRSVYGUAS-GHVJWSGMSA-N
XLogP6.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.20
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
4-pentanoyloxybenzoic acid
CID 22756882

Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate?
The IUPAC name of [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate (CID 136634779) is [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate.
What is the SMILES notation for [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate?
The canonical SMILES for [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate is CCCCC(=O)Oc1ccc(/N=N/c2ccc(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate?
The InChIKey is GFRMTDRSVYGUAS-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-6-7-20(25)26-17-11-8-15(9-12-17)22-23-16-10-13-19(24)18(14-16)21(2,3)4/h8-14,24H,5-7H2,1-4H3/b23-22+.
What are the key properties of [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate?
[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate has a molecular weight of 354.45 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate is sourced from PubChem (CID 136634779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).