5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol

C27H22N2O4 — CID 1380930

IUPAC5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol
SMILESOc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
InChIInChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
InChIKeyMEPWBBDBUKHMRO-LPHFKDDMSA-N
MW438.48 g/mol
LogP5.60
Rot. Bonds6

About 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol

5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol (PubChem CID 1380930) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol.

Molecular Properties

Compound Name5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol
PubChem CID1380930
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol
SMILESOc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
InChIInChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
InChIKeyMEPWBBDBUKHMRO-LPHFKDDMSA-N
XLogP5.60
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol?
The IUPAC name of 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol (CID 1380930) is 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol.
What is the SMILES notation for 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol?
The canonical SMILES for 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol is Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O.
What is the InChIKey of 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol?
The InChIKey is MEPWBBDBUKHMRO-LPHFKDDMSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+.
What are the key properties of 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol?
5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol has a molecular weight of 438.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]phenyl]methyl]-2-[(2-hydroxyphenyl)methylideneamino]phenol is sourced from PubChem (CID 1380930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).