3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol

C29H26N2O7 — CID 136908456

IUPAC3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2ccccc2OCC(O)COc2ccccc2/N=C/c2cccc(O)c2O)c1O
InChIInChI=1S/C29H26N2O7/c32-21(17-37-26-13-3-1-9-22(26)30-15-19-7-5-11-24(33)28(19)35)18-38-27-14-4-2-10-23(27)31-16-20-8-6-12-25(34)29(20)36/h1-16,21,32-36H,17-18H2/b30-15+,31-16+
InChIKeyIJLBESLLVOUQGU-KUGLDEIXSA-N
MW514.53 g/mol
LogP4.83
Rot. Bonds10

About 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol

3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol (PubChem CID 136908456) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol
PubChem CID136908456
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2ccccc2OCC(O)COc2ccccc2/N=C/c2cccc(O)c2O)c1O
InChIInChI=1S/C29H26N2O7/c32-21(17-37-26-13-3-1-9-22(26)30-15-19-7-5-11-24(33)28(19)35)18-38-27-14-4-2-10-23(27)31-16-20-8-6-12-25(34)29(20)36/h1-16,21,32-36H,17-18H2/b30-15+,31-16+
InChIKeyIJLBESLLVOUQGU-KUGLDEIXSA-N
XLogP4.83
TPSA144.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol (CID 136908456) is 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol is Oc1cccc(/C=N/c2ccccc2OCC(O)COc2ccccc2/N=C/c2cccc(O)c2O)c1O.
What is the InChIKey of 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol?
The InChIKey is IJLBESLLVOUQGU-KUGLDEIXSA-N. The full InChI is InChI=1S/C29H26N2O7/c32-21(17-37-26-13-3-1-9-22(26)30-15-19-7-5-11-24(33)28(19)35)18-38-27-14-4-2-10-23(27)31-16-20-8-6-12-25(34)29(20)36/h1-16,21,32-36H,17-18H2/b30-15+,31-16+.
What are the key properties of 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol?
3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol has a molecular weight of 514.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 136908456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).