4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C22H20BrN3O3 — CID 135613200

IUPAC4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/N=Cc2cc(Br)ccc2OCc2ccccc2)c1O
InChIInChI=1S/C22H20BrN3O3/c1-15-22(28)20(18(13-27)10-24-15)12-26-25-11-17-9-19(23)7-8-21(17)29-14-16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3/b25-11?,26-12+
InChIKeyWAXPRDCKOVARJU-FTGCWYSNSA-N
MW454.32 g/mol
LogP4.38
Rot. Bonds7

About 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135613200) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135613200
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/N=Cc2cc(Br)ccc2OCc2ccccc2)c1O
InChIInChI=1S/C22H20BrN3O3/c1-15-22(28)20(18(13-27)10-24-15)12-26-25-11-17-9-19(23)7-8-21(17)29-14-16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3/b25-11?,26-12+
InChIKeyWAXPRDCKOVARJU-FTGCWYSNSA-N
XLogP4.38
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
1-(5-bromo-2-phenylmethoxyphenyl)-N-(3,4-dimethylphenyl)methanimine
CID 126208760
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
CID 135437238
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332805

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135613200) is 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/N=Cc2cc(Br)ccc2OCc2ccccc2)c1O.
What is the InChIKey of 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is WAXPRDCKOVARJU-FTGCWYSNSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-15-22(28)20(18(13-27)10-24-15)12-26-25-11-17-9-19(23)7-8-21(17)29-14-16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3/b25-11?,26-12+.
What are the key properties of 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 454.32 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5-bromo-2-phenylmethoxyphenyl)methylidenehydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135613200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).