4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C21H15BrN2O2 — CID 1125948

IUPAC4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCc1ccccc1-c1nc2cc(/N=C/c3cc(Br)ccc3O)ccc2o1
InChIInChI=1S/C21H15BrN2O2/c1-13-4-2-3-5-17(13)21-24-18-11-16(7-9-20(18)26-21)23-12-14-10-15(22)6-8-19(14)25/h2-12,25H,1H3/b23-12+
InChIKeyDPTSNODHCXUMQH-FSJBWODESA-N
MW407.27 g/mol
LogP6.02
Rot. Bonds3

About 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 1125948) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID1125948
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCc1ccccc1-c1nc2cc(/N=C/c3cc(Br)ccc3O)ccc2o1
InChIInChI=1S/C21H15BrN2O2/c1-13-4-2-3-5-17(13)21-24-18-11-16(7-9-20(18)26-21)23-12-14-10-15(22)6-8-19(14)25/h2-12,25H,1H3/b23-12+
InChIKeyDPTSNODHCXUMQH-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 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol 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

2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
2-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3512966
2-methoxy-6-[[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633846
2-methoxy-6-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3996670
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
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678
1-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)iminomethyl]naphthalen-2-ol
CID 4576177

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 1125948) is 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Cc1ccccc1-c1nc2cc(/N=C/c3cc(Br)ccc3O)ccc2o1.
What is the InChIKey of 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is DPTSNODHCXUMQH-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-4-2-3-5-17(13)21-24-18-11-16(7-9-20(18)26-21)23-12-14-10-15(22)6-8-19(14)25/h2-12,25H,1H3/b23-12+.
What are the key properties of 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol 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 4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 1125948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).