iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride

C22H18ClFeN2O4 — CID 50908685

IUPACiron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
SMILESCOc1ccc(/C=N\c2ccccc2/N=C/c2ccc(OC)cc2[O-])c([O-])c1.[Cl-].[Fe+3]
InChIInChI=1S/C22H20N2O4.ClH.Fe/c1-27-17-9-7-15(21(25)11-17)13-23-19-5-3-4-6-20(19)24-14-16-8-10-18(28-2)12-22(16)26;;/h3-14,25-26H,1-2H3;1H;/q;;+3/p-3/b23-13-,24-14+;;
InChIKeyOSXWEPCKEQMEBV-ZXGXIZAXSA-K
MW465.69 g/mol
LogP0.35
Rot. Bonds6

About iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride

iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride (PubChem CID 50908685) has the molecular formula C22H18ClFeN2O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride.

Molecular Properties

Compound Nameiron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
PubChem CID50908685
Molecular FormulaC22H18ClFeN2O4
Molecular Weight465.69 g/mol
Exact Mass465.03
IUPAC Nameiron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride
SMILESCOc1ccc(/C=N\c2ccccc2/N=C/c2ccc(OC)cc2[O-])c([O-])c1.[Cl-].[Fe+3]
InChIInChI=1S/C22H20N2O4.ClH.Fe/c1-27-17-9-7-15(21(25)11-17)13-23-19-5-3-4-6-20(19)24-14-16-8-10-18(28-2)12-22(16)26;;/h3-14,25-26H,1-2H3;1H;/q;;+3/p-3/b23-13-,24-14+;;
InChIKeyOSXWEPCKEQMEBV-ZXGXIZAXSA-K
XLogP0.35
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
copper;5-hydroxy-2-[[2-[(4-hydroxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;methanol
CID 139078092
2-[[4,5-dimethoxy-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 101450590
2-[(2-bromophenyl)iminomethyl]-5-methoxyphenol
CID 137224260
1-(3-methoxyphenyl)-N-[2-[(3-methoxyphenyl)methylideneamino]phenyl]methanimine
CID 932000
dicopper bis(5-methoxy-2-(3-oxidopropyliminomethyl)phenolate)
CID 139062484
nickel;2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 58725494
bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);uranium(4+)
CID 139115041
zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate
CID 24871929
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 2768021
2-[[2-[(2-hydroxy-5-phenylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-4-phenylphenol
CID 137076335
2-[[1-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-5-methoxyphenol
CID 136721460

Frequently Asked Questions

What is the IUPAC name of iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride?
The IUPAC name of iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride (CID 50908685) is iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride.
What is the SMILES notation for iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride?
The canonical SMILES for iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride is COc1ccc(/C=N\c2ccccc2/N=C/c2ccc(OC)cc2[O-])c([O-])c1.[Cl-].[Fe+3].
What is the InChIKey of iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride?
The InChIKey is OSXWEPCKEQMEBV-ZXGXIZAXSA-K. The full InChI is InChI=1S/C22H20N2O4.ClH.Fe/c1-27-17-9-7-15(21(25)11-17)13-23-19-5-3-4-6-20(19)24-14-16-8-10-18(28-2)12-22(16)26;;/h3-14,25-26H,1-2H3;1H;/q;;+3/p-3/b23-13-,24-14+;;.
What are the key properties of iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride?
iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride has a molecular weight of 465.69 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);5-methoxy-2-[[2-[(4-methoxy-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;chloride is sourced from PubChem (CID 50908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).