2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol

C22H17BrN2O3 — CID 135556340

IUPAC2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1
InChIInChI=1S/C22H17BrN2O3/c1-12-3-6-20-18(9-12)25-22(28-20)16-10-15(4-5-19(16)26)24-11-14-7-13(2)8-17(23)21(14)27/h3-11,26-27H,1-2H3/b24-11+
InChIKeyZIRVCBXRZVPVST-BHGWPJFGSA-N
MW437.29 g/mol
LogP6.04
Rot. Bonds3

About 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol

2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol (PubChem CID 135556340) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
PubChem CID135556340
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1
InChIInChI=1S/C22H17BrN2O3/c1-12-3-6-20-18(9-12)25-22(28-20)16-10-15(4-5-19(16)26)24-11-14-7-13(2)8-17(23)21(14)27/h3-11,26-27H,1-2H3/b24-11+
InChIKeyZIRVCBXRZVPVST-BHGWPJFGSA-N
XLogP6.04
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 4002391
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 171978597
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
CID 135573868
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol (CID 135556340) is 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol is Cc1cc(Br)c(O)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1.
What is the InChIKey of 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol?
The InChIKey is ZIRVCBXRZVPVST-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-12-3-6-20-18(9-12)25-22(28-20)16-10-15(4-5-19(16)26)24-11-14-7-13(2)8-17(23)21(14)27/h3-11,26-27H,1-2H3/b24-11+.
What are the key properties of 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol?
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol has a molecular weight of 437.29 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 135556340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).