methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate

C22H18N2O5 — CID 136845916

IUPACmethyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
SMILESCOC(=O)c1cc(/C=N/c2ccccc2O)c(O)c(/C=N/c2ccccc2O)c1
InChIInChI=1S/C22H18N2O5/c1-29-22(28)14-10-15(12-23-17-6-2-4-8-19(17)25)21(27)16(11-14)13-24-18-7-3-5-9-20(18)26/h2-13,25-27H,1H3/b23-12+,24-13+
InChIKeyZFBMANGJEULXPW-MPDMMBQKSA-N
MW390.40 g/mol
LogP4.09
Rot. Bonds5

About methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate

methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate (PubChem CID 136845916) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
PubChem CID136845916
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
SMILESCOC(=O)c1cc(/C=N/c2ccccc2O)c(O)c(/C=N/c2ccccc2O)c1
InChIInChI=1S/C22H18N2O5/c1-29-22(28)14-10-15(12-23-17-6-2-4-8-19(17)25)21(27)16(11-14)13-24-18-7-3-5-9-20(18)26/h2-13,25-27H,1H3/b23-12+,24-13+
InChIKeyZFBMANGJEULXPW-MPDMMBQKSA-N
XLogP4.09
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-(methoxyamino)phenol
CID 143730258
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
CID 135430209
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
copper 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534570
zinc 2-[(2-hydroxyphenyl)iminomethyl]phenol
CID 135534569
1-[2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-1-yl]-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 136596197
dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595464
2-[(2-methylphenyl)methylideneamino]phenol
CID 11009223

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate (CID 136845916) is methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate is COC(=O)c1cc(/C=N/c2ccccc2O)c(O)c(/C=N/c2ccccc2O)c1.
What is the InChIKey of methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate?
The InChIKey is ZFBMANGJEULXPW-MPDMMBQKSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-29-22(28)14-10-15(12-23-17-6-2-4-8-19(17)25)21(27)16(11-14)13-24-18-7-3-5-9-20(18)26/h2-13,25-27H,1H3/b23-12+,24-13+.
What are the key properties of methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate?
methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 136845916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).