3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol

C26H26N4O8 — CID 139118549

IUPAC3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
SMILESOc1ccccc1/C=N/OCCO/N=C/c1ccc(/C=N/OCCO/N=C/c2ccccc2O)c(O)c1O
InChIInChI=1S/C26H26N4O8/c31-23-7-3-1-5-19(23)15-27-35-11-13-37-29-17-21-9-10-22(26(34)25(21)33)18-30-38-14-12-36-28-16-20-6-2-4-8-24(20)32/h1-10,15-18,31-34H,11-14H2/b27-15+,28-16+,29-17+,30-18+
InChIKeyBTWACNOBKJEJSO-JMIZQSJKSA-N
MW522.51 g/mol
LogP3.31
Rot. Bonds14

About 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol

3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (PubChem CID 139118549) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
PubChem CID139118549
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
SMILESOc1ccccc1/C=N/OCCO/N=C/c1ccc(/C=N/OCCO/N=C/c2ccccc2O)c(O)c1O
InChIInChI=1S/C26H26N4O8/c31-23-7-3-1-5-19(23)15-27-35-11-13-37-29-17-21-9-10-22(26(34)25(21)33)18-30-38-14-12-36-28-16-20-6-2-4-8-24(20)32/h1-10,15-18,31-34H,11-14H2/b27-15+,28-16+,29-17+,30-18+
InChIKeyBTWACNOBKJEJSO-JMIZQSJKSA-N
XLogP3.31
TPSA167.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177489215
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177394773
2-[(2,3,4,5,6-pentafluorophenyl)methoxyiminomethyl]phenol
CID 136663914
3-[(E)-[(1R,2R)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxy-1,2-diphenylethoxy]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177489132
methyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyacetate
CID 137304074
trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
CID 139130496
2-[(E)-trifluoromethyliminomethyl]phenol
CID 177436238
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
sodium 2-[(2-hydroxyphenyl)methylideneamino]acetate
CID 135760717

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The IUPAC name of 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol (CID 139118549) is 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The canonical SMILES for 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is Oc1ccccc1/C=N/OCCO/N=C/c1ccc(/C=N/OCCO/N=C/c2ccccc2O)c(O)c1O.
What is the InChIKey of 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
The InChIKey is BTWACNOBKJEJSO-JMIZQSJKSA-N. The full InChI is InChI=1S/C26H26N4O8/c31-23-7-3-1-5-19(23)15-27-35-11-13-37-29-17-21-9-10-22(26(34)25(21)33)18-30-38-14-12-36-28-16-20-6-2-4-8-24(20)32/h1-10,15-18,31-34H,11-14H2/b27-15+,28-16+,29-17+,30-18+.
What are the key properties of 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol?
3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol has a molecular weight of 522.51 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol is sourced from PubChem (CID 139118549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).