2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol

C23H25N5O5 — CID 135507672

IUPAC2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1nccn1CC(O)CC(C/N=C/c1ccccc1O)C/N=C/c1ccccc1O
InChIInChI=1S/C23H25N5O5/c29-20(16-27-10-9-26-23(27)28(32)33)11-17(12-24-14-18-5-1-3-7-21(18)30)13-25-15-19-6-2-4-8-22(19)31/h1-10,14-15,17,20,29-31H,11-13,16H2/b24-14+,25-15+
InChIKeyCCSJKUHWXUEYPG-KOJZRSEWSA-N
MW451.48 g/mol
LogP2.81
Rot. Bonds11

About 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol

2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol (PubChem CID 135507672) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol
PubChem CID135507672
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1nccn1CC(O)CC(C/N=C/c1ccccc1O)C/N=C/c1ccccc1O
InChIInChI=1S/C23H25N5O5/c29-20(16-27-10-9-26-23(27)28(32)33)11-17(12-24-14-18-5-1-3-7-21(18)30)13-25-15-19-6-2-4-8-22(19)31/h1-10,14-15,17,20,29-31H,11-13,16H2/b24-14+,25-15+
InChIKeyCCSJKUHWXUEYPG-KOJZRSEWSA-N
XLogP2.81
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol
CID 10458080
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 59559006
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 21111679
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039
1-ethyl-2-nitroimidazole
CID 19802537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol (CID 135507672) is 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol is O=[N+]([O-])c1nccn1CC(O)CC(C/N=C/c1ccccc1O)C/N=C/c1ccccc1O.
What is the InChIKey of 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol?
The InChIKey is CCSJKUHWXUEYPG-KOJZRSEWSA-N. The full InChI is InChI=1S/C23H25N5O5/c29-20(16-27-10-9-26-23(27)28(32)33)11-17(12-24-14-18-5-1-3-7-21(18)30)13-25-15-19-6-2-4-8-22(19)31/h1-10,14-15,17,20,29-31H,11-13,16H2/b24-14+,25-15+.
What are the key properties of 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol?
2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol has a molecular weight of 451.48 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol is sourced from PubChem (CID 135507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).