2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol

C21H14Br2N2O2 — CID 3923532

IUPAC2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyRZUGGFSMBONLLB-BHGWPJFGSA-N
MW486.16 g/mol
LogP6.78
Rot. Bonds3

About 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol

2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol (PubChem CID 3923532) has the molecular formula C21H14Br2N2O2 and a molecular weight of 486.16 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
PubChem CID3923532
Molecular FormulaC21H14Br2N2O2
Molecular Weight486.16 g/mol
Exact Mass483.94
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyRZUGGFSMBONLLB-BHGWPJFGSA-N
XLogP6.78
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 56.78
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-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3098657
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
CID 1125957
4-bromo-2-[[2-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 3095687
2,4-dibromo-6-[(2,6-dimethylphenyl)iminomethyl]phenol
CID 135501673
2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
CID 135573868
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
2-[(E)-1H-benzimidazol-2-yliminomethyl]-4,6-dibromophenol
CID 139085246

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol (CID 3923532) is 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol is Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
The InChIKey is RZUGGFSMBONLLB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14Br2N2O2/c1-12-15(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol?
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol has a molecular weight of 486.16 g/mol, XLogP of 6.78, 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)-2-methylphenyl]iminomethyl]-4,6-dibromophenol is sourced from PubChem (CID 3923532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).