[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate

C23H31BrClNO5 — CID 25198112

IUPAC[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate
SMILESO=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Br)cc2Cl)CCCO1
InChIInChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2/b26-19+
InChIKeyCOXJGFFTHPGUCX-LGUFXXKBSA-N
MW516.86 g/mol
LogP6.62
Rot. Bonds4

About [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate

[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 25198112) has the molecular formula C23H31BrClNO5 and a molecular weight of 516.86 g/mol. Its IUPAC name is [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID25198112
Molecular FormulaC23H31BrClNO5
Molecular Weight516.86 g/mol
Exact Mass515.11
IUPAC Name[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate
SMILESO=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Br)cc2Cl)CCCO1
InChIInChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2/b26-19+
InChIKeyCOXJGFFTHPGUCX-LGUFXXKBSA-N
XLogP6.62
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8943058
[(Z)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(2-chlorophenoxy)propanoate
CID 25198686
2-(4-bromo-2-chlorophenoxy)-1-cyclopentylethanone
CID 115648637
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-cyclohexylurea
CID 4981145
2-(4-bromo-2-chlorophenoxy)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62520939
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4937939
2-(4-bromo-2-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7382488

Frequently Asked Questions

What is the IUPAC name of [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate (CID 25198112) is [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate is O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Br)cc2Cl)CCCO1.
What is the InChIKey of [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is COXJGFFTHPGUCX-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2/b26-19+.
What are the key properties of [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate?
[(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 516.86 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 25198112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).