bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate

C22H16N2O6 — CID 177444006

IUPACbis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate
SMILESO=C(O/N=C/c1ccccc1O)c1cccc(C(=O)O/N=C/c2ccccc2O)c1
InChIInChI=1S/C22H16N2O6/c25-19-10-3-1-6-17(19)13-23-29-21(27)15-8-5-9-16(12-15)22(28)30-24-14-18-7-2-4-11-20(18)26/h1-14,25-26H/b23-13+,24-14+
InChIKeyTYVFLCNVNNMIIH-RNIAWFEPSA-N
MW404.38 g/mol
LogP3.48
Rot. Bonds6

About bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate

bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate (PubChem CID 177444006) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate
PubChem CID177444006
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namebis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate
SMILESO=C(O/N=C/c1ccccc1O)c1cccc(C(=O)O/N=C/c2ccccc2O)c1
InChIInChI=1S/C22H16N2O6/c25-19-10-3-1-6-17(19)13-23-29-21(27)15-8-5-9-16(12-15)22(28)30-24-14-18-7-2-4-11-20(18)26/h1-14,25-26H/b23-13+,24-14+
InChIKeyTYVFLCNVNNMIIH-RNIAWFEPSA-N
XLogP3.48
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-hydroxyphenyl)methylideneamino] benzoate
CID 135684142
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085
[(Z)-(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 5398323
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
[(Z)-naphthalen-1-ylmethylideneamino] 4-methoxybenzoate
CID 101383681
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
[(E)-(3,5-difluorophenyl)methylideneamino] benzoate
CID 11536244
[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
CID 904047
[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
CID 2782151
[(E)-ethylideneamino] benzoate
CID 59571787
methyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyacetate
CID 137304074

Frequently Asked Questions

What is the IUPAC name of bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate (CID 177444006) is bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate is O=C(O/N=C/c1ccccc1O)c1cccc(C(=O)O/N=C/c2ccccc2O)c1.
What is the InChIKey of bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate?
The InChIKey is TYVFLCNVNNMIIH-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-19-10-3-1-6-17(19)13-23-29-21(27)15-8-5-9-16(12-15)22(28)30-24-14-18-7-2-4-11-20(18)26/h1-14,25-26H/b23-13+,24-14+.
What are the key properties of bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate?
bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate has a molecular weight of 404.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate is sourced from PubChem (CID 177444006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).