2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol

C23H29N3O — CID 135632041

IUPAC2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCn1c(/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21
InChIInChI=1S/C23H29N3O/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-21-25-18-10-8-9-11-19(18)26(21)7/h8-14,27H,1-7H3/b24-14+
InChIKeyJXFCADDENSEBAR-ZVHZXABRSA-N
MW363.51 g/mol
LogP5.62
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol

2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol (PubChem CID 135632041) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol
PubChem CID135632041
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCn1c(/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21
InChIInChI=1S/C23H29N3O/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-21-25-18-10-8-9-11-19(18)26(21)7/h8-14,27H,1-7H3/b24-14+
InChIKeyJXFCADDENSEBAR-ZVHZXABRSA-N
XLogP5.62
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol (CID 135632041) is 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol is Cn1c(/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol?
The InChIKey is JXFCADDENSEBAR-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H29N3O/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-21-25-18-10-8-9-11-19(18)26(21)7/h8-14,27H,1-7H3/b24-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol has a molecular weight of 363.51 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(1-methylbenzimidazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135632041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).