[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate

C28H40N2O3 — CID 71414309

IUPAC[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-28(31)33-27-22-18-25(19-23-27)30-29-24-16-20-26(21-17-24)32-4-2/h16-23H,3-15H2,1-2H3/b30-29+
InChIKeyIOKMEYUYOBVSCU-QVIHXGFCSA-N
MW452.64 g/mol
LogP9.11
Rot. Bonds17

About [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate

[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate (PubChem CID 71414309) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
PubChem CID71414309
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-28(31)33-27-22-18-25(19-23-27)30-29-24-16-20-26(21-17-24)32-4-2/h16-23H,3-15H2,1-2H3/b30-29+
InChIKeyIOKMEYUYOBVSCU-QVIHXGFCSA-N
XLogP9.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
(4-isothiocyanatophenyl) nonanoate
CID 175120906
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089381

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate?
The IUPAC name of [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate (CID 71414309) is [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate.
What is the SMILES notation for [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate?
The canonical SMILES for [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCC)cc2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate?
The InChIKey is IOKMEYUYOBVSCU-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-28(31)33-27-22-18-25(19-23-27)30-29-24-16-20-26(21-17-24)32-4-2/h16-23H,3-15H2,1-2H3/b30-29+.
What are the key properties of [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate?
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate has a molecular weight of 452.64 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate is sourced from PubChem (CID 71414309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).