(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate

C28H18Cl2N2O4 — CID 3584207

IUPAC(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate
SMILESCc1ccc2nc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)oc2c1
InChIInChI=1S/C28H18Cl2N2O4/c1-16-2-10-23-26(12-16)35-27(32-23)21-14-20(8-11-24(21)33)31-15-17-3-5-18(6-4-17)28(34)36-25-13-19(29)7-9-22(25)30/h2-15,33H,1H3/b31-15+
InChIKeyAVDFKEYQJJDJHG-IBBHUPRXSA-N
MW517.37 g/mol
LogP7.79
Rot. Bonds5

About (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate

(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate (PubChem CID 3584207) has the molecular formula C28H18Cl2N2O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate
PubChem CID3584207
Molecular FormulaC28H18Cl2N2O4
Molecular Weight517.37 g/mol
Exact Mass516.06
IUPAC Name(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate
SMILESCc1ccc2nc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)oc2c1
InChIInChI=1S/C28H18Cl2N2O4/c1-16-2-10-23-26(12-16)35-27(32-23)21-14-20(8-11-24(21)33)31-15-17-3-5-18(6-4-17)28(34)36-25-13-19(29)7-9-22(25)30/h2-15,33H,1H3/b31-15+
InChIKeyAVDFKEYQJJDJHG-IBBHUPRXSA-N
XLogP7.79
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
4-[(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 4002391
4-[(4-chlorophenyl)methylideneamino]-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 3972627
4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
CID 135779414
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
dimethyl 5-[5-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4252214
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate?
The IUPAC name of (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate (CID 3584207) is (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate.
What is the SMILES notation for (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate?
The canonical SMILES for (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate is Cc1ccc2nc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)oc2c1.
What is the InChIKey of (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate?
The InChIKey is AVDFKEYQJJDJHG-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H18Cl2N2O4/c1-16-2-10-23-26(12-16)35-27(32-23)21-14-20(8-11-24(21)33)31-15-17-3-5-18(6-4-17)28(34)36-25-13-19(29)7-9-22(25)30/h2-15,33H,1H3/b31-15+.
What are the key properties of (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate?
(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate has a molecular weight of 517.37 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 3584207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).