2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid

C22H26N2O8 — CID 12669108

IUPAC2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCO3)cc1
InChIInChI=1S/C22H26N2O8/c25-22(26)16-32-19-4-1-17(2-5-19)23-24-18-3-6-20-21(15-18)31-14-12-29-10-8-27-7-9-28-11-13-30-20/h1-6,15H,7-14,16H2,(H,25,26)/b24-23+
InChIKeyGWOUDJJZDFLGLC-WCWDXBQESA-N
MW446.46 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid

2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid (PubChem CID 12669108) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
PubChem CID12669108
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCO3)cc1
InChIInChI=1S/C22H26N2O8/c25-22(26)16-32-19-4-1-17(2-5-19)23-24-18-3-6-20-21(15-18)31-14-12-29-10-8-27-7-9-28-11-13-30-20/h1-6,15H,7-14,16H2,(H,25,26)/b24-23+
InChIKeyGWOUDJJZDFLGLC-WCWDXBQESA-N
XLogP3.39
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
CID 135528685
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetate
CID 7081819
2-[4-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255550
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid
CID 906124
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-4-[(4-methoxyphenyl)diazenyl]benzamide
CID 102336284
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 125131749
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
CID 162739982
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid (CID 12669108) is 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid is O=C(O)COc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCO3)cc1.
What is the InChIKey of 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid?
The InChIKey is GWOUDJJZDFLGLC-WCWDXBQESA-N. The full InChI is InChI=1S/C22H26N2O8/c25-22(26)16-32-19-4-1-17(2-5-19)23-24-18-3-6-20-21(15-18)31-14-12-29-10-8-27-7-9-28-11-13-30-20/h1-6,15H,7-14,16H2,(H,25,26)/b24-23+.
What are the key properties of 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid?
2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid has a molecular weight of 446.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid is sourced from PubChem (CID 12669108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).