4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C28H22N2O2 — CID 5222993

IUPAC4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)ccc4O)c3)nc2c1
InChIInChI=1S/C28H22N2O2/c1-19-10-13-27-25(14-19)30-28(32-27)22-8-5-9-24(17-22)29-18-23-16-21(11-12-26(23)31)15-20-6-3-2-4-7-20/h2-14,16-18,31H,15H2,1H3/b29-18+
InChIKeyVZKHTHOHSXOUJB-RDRPBHBLSA-N
MW418.50 g/mol
LogP6.85
Rot. Bonds5

About 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 5222993) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID5222993
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)ccc4O)c3)nc2c1
InChIInChI=1S/C28H22N2O2/c1-19-10-13-27-25(14-19)30-28(32-27)22-8-5-9-24(17-22)29-18-23-16-21(11-12-26(23)31)15-20-6-3-2-4-7-20/h2-14,16-18,31H,15H2,1H3/b29-18+
InChIKeyVZKHTHOHSXOUJB-RDRPBHBLSA-N
XLogP6.85
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.85
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 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 5222993) is 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)ccc4O)c3)nc2c1.
What is the InChIKey of 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is VZKHTHOHSXOUJB-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-19-10-13-27-25(14-19)30-28(32-27)22-8-5-9-24(17-22)29-18-23-16-21(11-12-26(23)31)15-20-6-3-2-4-7-20/h2-14,16-18,31H,15H2,1H3/b29-18+.
What are the key properties of 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 418.50 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 5222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).