3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol

C22H20N2O4 — CID 136775481

IUPAC3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
SMILESCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3)c(O)c2O)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-9-5-17(6-10-19)23-13-15-3-4-16(22(26)21(15)25)14-24-18-7-11-20(28-2)12-8-18/h3-14,25-26H,1-2H3/b23-13+,24-14+
InChIKeyOMUDETZXIAOBGV-RNIAWFEPSA-N
MW376.41 g/mol
LogP4.62
Rot. Bonds6

About 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol

3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol (PubChem CID 136775481) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
PubChem CID136775481
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
SMILESCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3)c(O)c2O)cc1
InChIInChI=1S/C22H20N2O4/c1-27-19-9-5-17(6-10-19)23-13-15-3-4-16(22(26)21(15)25)14-24-18-7-11-20(28-2)12-8-18/h3-14,25-26H,1-2H3/b23-13+,24-14+
InChIKeyOMUDETZXIAOBGV-RNIAWFEPSA-N
XLogP4.62
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methoxy-6-[[4-(4-methoxyanilino)phenyl]iminomethyl]phenol
CID 135774276
5-bromo-2-methoxy-4-[(4-methoxyphenyl)iminomethyl]phenol
CID 137062216
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
3-methoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 137098219
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
CID 4295451
1-(2,5-dimethylfuran-3-yl)-N-[4-(4-methoxyphenoxy)phenyl]methanimine
CID 956032
4-[(4-methoxyphenyl)methylideneamino]-N,N-dimethylaniline
CID 3748752
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
1-(2-ethoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 693656
10-[(4-methoxyphenyl)iminomethyl]anthracene-1,8,9-triol
CID 135462299
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol (CID 136775481) is 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol is COc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3)c(O)c2O)cc1.
What is the InChIKey of 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The InChIKey is OMUDETZXIAOBGV-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-19-9-5-17(6-10-19)23-13-15-3-4-16(22(26)21(15)25)14-24-18-7-11-20(28-2)12-8-18/h3-14,25-26H,1-2H3/b23-13+,24-14+.
What are the key properties of 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol?
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol has a molecular weight of 376.41 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 136775481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).