methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate

C24H20N2O6 — CID 136744502

IUPACmethyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccccc2/N=C/c2ccc(C(=O)OC)cc2O)c(O)c1
InChIInChI=1S/C24H20N2O6/c1-31-23(29)15-7-9-17(21(27)11-15)13-25-19-5-3-4-6-20(19)26-14-18-10-8-16(12-22(18)28)24(30)32-2/h3-14,27-28H,1-2H3/b25-13+,26-14+
InChIKeyAFEQKWSWSCRTIG-BKHCZYBLSA-N
MW432.43 g/mol
LogP4.17
Rot. Bonds6

About methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate

methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate (PubChem CID 136744502) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
PubChem CID136744502
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Namemethyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccccc2/N=C/c2ccc(C(=O)OC)cc2O)c(O)c1
InChIInChI=1S/C24H20N2O6/c1-31-23(29)15-7-9-17(21(27)11-15)13-25-19-5-3-4-6-20(19)26-14-18-10-8-16(12-22(18)28)24(30)32-2/h3-14,27-28H,1-2H3/b25-13+,26-14+
InChIKeyAFEQKWSWSCRTIG-BKHCZYBLSA-N
XLogP4.17
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
CID 136845916
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate
CID 787707
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
CID 135430209
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
CID 169482783
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
[3,4-bis[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 135968952

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate (CID 136744502) is methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2ccccc2/N=C/c2ccc(C(=O)OC)cc2O)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate?
The InChIKey is AFEQKWSWSCRTIG-BKHCZYBLSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-31-23(29)15-7-9-17(21(27)11-15)13-25-19-5-3-4-6-20(19)26-14-18-10-8-16(12-22(18)28)24(30)32-2/h3-14,27-28H,1-2H3/b25-13+,26-14+.
What are the key properties of methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate?
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate has a molecular weight of 432.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate is sourced from PubChem (CID 136744502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).