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

C27H18BrClN2O3 — CID 135573868

IUPAC2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
SMILESOc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1-c1nc2ccccc2o1
InChIInChI=1S/C27H18BrClN2O3/c28-21-13-16(11-17-5-1-2-6-22(17)29)12-18(26(21)33)15-30-19-9-10-24(32)20(14-19)27-31-23-7-3-4-8-25(23)34-27/h1-10,12-15,32-33H,11H2/b30-15+
InChIKeyROYLLRNWCLAIQL-FJEPWZHXSA-N
MW533.81 g/mol
LogP7.66
Rot. Bonds5

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

2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol (PubChem CID 135573868) has the molecular formula C27H18BrClN2O3 and a molecular weight of 533.81 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
PubChem CID135573868
Molecular FormulaC27H18BrClN2O3
Molecular Weight533.81 g/mol
Exact Mass532.02
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
SMILESOc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1-c1nc2ccccc2o1
InChIInChI=1S/C27H18BrClN2O3/c28-21-13-16(11-17-5-1-2-6-22(17)29)12-18(26(21)33)15-30-19-9-10-24(32)20(14-19)27-31-23-7-3-4-8-25(23)34-27/h1-10,12-15,32-33H,11H2/b30-15+
InChIKeyROYLLRNWCLAIQL-FJEPWZHXSA-N
XLogP7.66
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 4063917
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide
CID 4160765
N-[3-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]furan-2-carboxamide
CID 5130558
4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 3513482
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
CID 135779414
2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3375857
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
CID 3923532

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol (CID 135573868) is 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol is Oc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol?
The InChIKey is ROYLLRNWCLAIQL-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H18BrClN2O3/c28-21-13-16(11-17-5-1-2-6-22(17)29)12-18(26(21)33)15-30-19-9-10-24(32)20(14-19)27-31-23-7-3-4-8-25(23)34-27/h1-10,12-15,32-33H,11H2/b30-15+.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol?
2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol has a molecular weight of 533.81 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol is sourced from PubChem (CID 135573868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).