2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol

C31H28Cl2N6O8 — CID 139809284

IUPAC2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1/N=N/c1cc(CCO)cc(CCCc2cc(CCO)cc(/N=N/c3ccc(Cl)cc3[N+](=O)[O-])c2O)c1O
InChIInChI=1S/C31H28Cl2N6O8/c32-22-4-6-24(28(16-22)38(44)45)34-36-26-14-18(8-10-40)12-20(30(26)42)2-1-3-21-13-19(9-11-41)15-27(31(21)43)37-35-25-7-5-23(33)17-29(25)39(46)47/h4-7,12-17,40-43H,1-3,8-11H2/b36-34+,37-35+
InChIKeyLHPCEMIZVGTTBG-VHJMTFITSA-N
MW683.51 g/mol
LogP8.30
Rot. Bonds14

About 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol

2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol (PubChem CID 139809284) has the molecular formula C31H28Cl2N6O8 and a molecular weight of 683.51 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol
PubChem CID139809284
Molecular FormulaC31H28Cl2N6O8
Molecular Weight683.51 g/mol
Exact Mass682.13
IUPAC Name2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1/N=N/c1cc(CCO)cc(CCCc2cc(CCO)cc(/N=N/c3ccc(Cl)cc3[N+](=O)[O-])c2O)c1O
InChIInChI=1S/C31H28Cl2N6O8/c32-22-4-6-24(28(16-22)38(44)45)34-36-26-14-18(8-10-40)12-20(30(26)42)2-1-3-21-13-19(9-11-41)15-27(31(21)43)37-35-25-7-5-23(33)17-29(25)39(46)47/h4-7,12-17,40-43H,1-3,8-11H2/b36-34+,37-35+
InChIKeyLHPCEMIZVGTTBG-VHJMTFITSA-N
XLogP8.30
TPSA216.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.51
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-2-nitrophenyl)diazenyl]-4-(3-hydroxypropyl)phenol
CID 135554929
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
CID 135738326
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
N,N'-bis(4-chloro-2-nitrophenyl)methanediimine
CID 19830143
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
1-(6-bromohexyl)-4-chloro-2-nitrobenzene
CID 10734509
2-[4-(5-chloro-2-nitroanilino)phenyl]ethanol
CID 67099078
4-chloro-1-isothiocyanato-2-nitrobenzene
CID 13266752
2-(4-chloro-2-nitrophenyl)sulfinylethanol
CID 117060540
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol (CID 139809284) is 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol is O=[N+]([O-])c1cc(Cl)ccc1/N=N/c1cc(CCO)cc(CCCc2cc(CCO)cc(/N=N/c3ccc(Cl)cc3[N+](=O)[O-])c2O)c1O.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol?
The InChIKey is LHPCEMIZVGTTBG-VHJMTFITSA-N. The full InChI is InChI=1S/C31H28Cl2N6O8/c32-22-4-6-24(28(16-22)38(44)45)34-36-26-14-18(8-10-40)12-20(30(26)42)2-1-3-21-13-19(9-11-41)15-27(31(21)43)37-35-25-7-5-23(33)17-29(25)39(46)47/h4-7,12-17,40-43H,1-3,8-11H2/b36-34+,37-35+.
What are the key properties of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol?
2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol has a molecular weight of 683.51 g/mol, XLogP of 8.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol is sourced from PubChem (CID 139809284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).