4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C22H17BrN2O3 — CID 1121865

IUPAC4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2)c1O
InChIInChI=1S/C22H17BrN2O3/c1-13-3-8-19-18(9-13)25-22(28-19)14-4-6-17(7-5-14)24-12-15-10-16(23)11-20(27-2)21(15)26/h3-12,26H,1-2H3/b24-12+
InChIKeyBNEMAUVSJMKIMZ-WYMPLXKRSA-N
MW437.29 g/mol
LogP6.03
Rot. Bonds4

About 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 1121865) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID1121865
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2)c1O
InChIInChI=1S/C22H17BrN2O3/c1-13-3-8-19-18(9-13)25-22(28-19)14-4-6-17(7-5-14)24-12-15-10-16(23)11-20(27-2)21(15)26/h3-12,26H,1-2H3/b24-12+
InChIKeyBNEMAUVSJMKIMZ-WYMPLXKRSA-N
XLogP6.03
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 56.03
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

4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenol
CID 1478235
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-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 4078016
2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3095813
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 1121865) is 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is BNEMAUVSJMKIMZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-13-3-8-19-18(9-13)25-22(28-19)14-4-6-17(7-5-14)24-12-15-10-16(23)11-20(27-2)21(15)26/h3-12,26H,1-2H3/b24-12+.
What are the key properties of 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 437.29 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 1121865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).