4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol

C20H12BrClN2O2 — CID 3502614

IUPAC4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2nc(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C20H12BrClN2O2/c21-14-3-8-18(25)13(9-14)11-23-16-6-7-17-19(10-16)26-20(24-17)12-1-4-15(22)5-2-12/h1-11,25H/b23-11+
InChIKeyQEJSRCALHGNRCK-FOKLQQMPSA-N
MW427.69 g/mol
LogP6.37
Rot. Bonds3

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

4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol (PubChem CID 3502614) has the molecular formula C20H12BrClN2O2 and a molecular weight of 427.69 g/mol. Its IUPAC name is 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
PubChem CID3502614
Molecular FormulaC20H12BrClN2O2
Molecular Weight427.69 g/mol
Exact Mass425.98
IUPAC Name4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2nc(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C20H12BrClN2O2/c21-14-3-8-18(25)13(9-14)11-23-16-6-7-17-19(10-16)26-20(24-17)12-1-4-15(22)5-2-12/h1-11,25H/b23-11+
InChIKeyQEJSRCALHGNRCK-FOKLQQMPSA-N
XLogP6.37
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 56.37
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

4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 5146852
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol (CID 3502614) is 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol is Oc1ccc(Br)cc1/C=N/c1ccc2nc(-c3ccc(Cl)cc3)oc2c1.
What is the InChIKey of 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The InChIKey is QEJSRCALHGNRCK-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H12BrClN2O2/c21-14-3-8-18(25)13(9-14)11-23-16-6-7-17-19(10-16)26-20(24-17)12-1-4-15(22)5-2-12/h1-11,25H/b23-11+.
What are the key properties of 4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol has a molecular weight of 427.69 g/mol, XLogP of 6.37, 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-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 3502614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).