2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol

C21H15BrN2O3 — CID 135610237

IUPAC2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C21H15BrN2O3/c1-26-19-9-6-13(21-24-16-4-2-3-5-20(16)27-21)11-17(19)23-12-14-10-15(22)7-8-18(14)25/h2-12,25H,1H3/b23-12+
InChIKeyJUFFVRIXWOJIBK-FSJBWODESA-N
MW423.27 g/mol
LogP5.72
Rot. Bonds4

About 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol

2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol (PubChem CID 135610237) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
PubChem CID135610237
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C21H15BrN2O3/c1-26-19-9-6-13(21-24-16-4-2-3-5-20(16)27-21)11-17(19)23-12-14-10-15(22)7-8-18(14)25/h2-12,25H,1H3/b23-12+
InChIKeyJUFFVRIXWOJIBK-FSJBWODESA-N
XLogP5.72
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
CID 1125957
2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
CID 169354003
2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3095813
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614
2-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135713338
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 4078016
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]formamide
CID 168653266
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol?
The IUPAC name of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol (CID 135610237) is 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol is COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol?
The InChIKey is JUFFVRIXWOJIBK-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-26-19-9-6-13(21-24-16-4-2-3-5-20(16)27-21)11-17(19)23-12-14-10-15(22)7-8-18(14)25/h2-12,25H,1H3/b23-12+.
What are the key properties of 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol?
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol has a molecular weight of 423.27 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol is sourced from PubChem (CID 135610237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).