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

C22H29NO3 — CID 138115656

IUPAC4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol
SMILESCOc1ccccc1/N=C/c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1O
InChIInChI=1S/C22H29NO3/c1-21(2,3)15-12-16(22(4,5)6)20(25)19(24)14(15)13-23-17-10-8-9-11-18(17)26-7/h8-13,24-25H,1-7H3/b23-13+
InChIKeyKPGOXMCTDDHLNX-YDZHTSKRSA-N
MW355.48 g/mol
LogP5.45
Rot. Bonds3

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

4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol (PubChem CID 138115656) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol
PubChem CID138115656
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol
SMILESCOc1ccccc1/N=C/c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1O
InChIInChI=1S/C22H29NO3/c1-21(2,3)15-12-16(22(4,5)6)20(25)19(24)14(15)13-23-17-10-8-9-11-18(17)26-7/h8-13,24-25H,1-7H3/b23-13+
InChIKeyKPGOXMCTDDHLNX-YDZHTSKRSA-N
XLogP5.45
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
4-bromo-2-iodo-6-[(2-methoxyphenyl)iminomethyl]phenol
CID 137043389
4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
CID 135496555
5-methoxy-3-[(2-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 136996373
4-bromo-2-[[2-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 3095687
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
1-[3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]indol-1-yl]ethanone
CID 177379986
1-(2,6-dimethoxyphenyl)-N-[2-(2-methyl-1-phenylpropan-2-yl)phenyl]methanimine
CID 101216263
1-(2-bromophenyl)-N-(2-methoxyphenyl)methanimine
CID 71359959
4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
CID 135405998
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol (CID 138115656) is 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol is COc1ccccc1/N=C/c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1O.
What is the InChIKey of 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol?
The InChIKey is KPGOXMCTDDHLNX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2,3)15-12-16(22(4,5)6)20(25)19(24)14(15)13-23-17-10-8-9-11-18(17)26-7/h8-13,24-25H,1-7H3/b23-13+.
What are the key properties of 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol?
4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol has a molecular weight of 355.48 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 138115656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).