2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol

C21H15BrN2O2 — CID 3503119

IUPAC2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-2-8-19(25)15(10-13)12-23-17-7-9-20-18(11-17)24-21(26-20)14-3-5-16(22)6-4-14/h2-12,25H,1H3/b23-12+
InChIKeyUSVPBOCUVWUSRG-FSJBWODESA-N
MW407.27 g/mol
LogP6.02
Rot. Bonds3

About 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol

2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol (PubChem CID 3503119) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
PubChem CID3503119
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-2-8-19(25)15(10-13)12-23-17-7-9-20-18(11-17)24-21(26-20)14-3-5-16(22)6-4-14/h2-12,25H,1H3/b23-12+
InChIKeyUSVPBOCUVWUSRG-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'}

Analyze 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4606666
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
CID 143730266
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol (CID 3503119) is 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol is Cc1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1.
What is the InChIKey of 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol?
The InChIKey is USVPBOCUVWUSRG-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-2-8-19(25)15(10-13)12-23-17-7-9-20-18(11-17)24-21(26-20)14-3-5-16(22)6-4-14/h2-12,25H,1H3/b23-12+.
What are the key properties of 2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol?
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-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-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 3503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).