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

C21H15BrN2O2 — CID 4169010

IUPAC2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
SMILESCc1cc(Br)c(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-9-15(20(25)17(22)10-13)12-23-16-6-4-5-14(11-16)21-24-18-7-2-3-8-19(18)26-21/h2-12,25H,1H3/b23-12+
InChIKeyJJVYCDGYBJOCCE-FSJBWODESA-N
MW407.27 g/mol
LogP6.02
Rot. Bonds3

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

2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol (PubChem CID 4169010) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
PubChem CID4169010
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
SMILESCc1cc(Br)c(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-9-15(20(25)17(22)10-13)12-23-16-6-4-5-14(11-16)21-24-18-7-2-3-8-19(18)26-21/h2-12,25H,1H3/b23-12+
InChIKeyJJVYCDGYBJOCCE-FSJBWODESA-N
XLogP6.02
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-chloro-3,5-dimethylphenol
CID 4138556
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
CID 1227593
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
CID 3923532
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol (CID 4169010) is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol is Cc1cc(Br)c(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol?
The InChIKey is JJVYCDGYBJOCCE-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-9-15(20(25)17(22)10-13)12-23-16-6-4-5-14(11-16)21-24-18-7-2-3-8-19(18)26-21/h2-12,25H,1H3/b23-12+.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol?
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol has a molecular weight of 407.27 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol is sourced from PubChem (CID 4169010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).