4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol

C18H20N2O5 — CID 135528685

IUPAC4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
SMILESOc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCO3)cc1
InChIInChI=1S/C18H20N2O5/c21-16-4-1-14(2-5-16)19-20-15-3-6-17-18(13-15)25-12-10-23-8-7-22-9-11-24-17/h1-6,13,21H,7-12H2/b20-19+
InChIKeyNFOZGOISUGYISC-FMQUCBEESA-N
MW344.37 g/mol
LogP3.61
Rot. Bonds2

About 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol

4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol (PubChem CID 135528685) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol.

Molecular Properties

Compound Name4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
PubChem CID135528685
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
SMILESOc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCO3)cc1
InChIInChI=1S/C18H20N2O5/c21-16-4-1-14(2-5-16)19-20-15-3-6-17-18(13-15)25-12-10-23-8-7-22-9-11-24-17/h1-6,13,21H,7-12H2/b20-19+
InChIKeyNFOZGOISUGYISC-FMQUCBEESA-N
XLogP3.61
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
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-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
CID 12669108
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
CID 102505998
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile
CID 102468859
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802

Frequently Asked Questions

What is the IUPAC name of 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol?
The IUPAC name of 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol (CID 135528685) is 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol.
What is the SMILES notation for 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol?
The canonical SMILES for 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol is Oc1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCO3)cc1.
What is the InChIKey of 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol?
The InChIKey is NFOZGOISUGYISC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H20N2O5/c21-16-4-1-14(2-5-16)19-20-15-3-6-17-18(13-15)25-12-10-23-8-7-22-9-11-24-17/h1-6,13,21H,7-12H2/b20-19+.
What are the key properties of 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol?
4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol has a molecular weight of 344.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol is sourced from PubChem (CID 135528685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).