ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate

C25H23Br2NO5 — CID 46188070

IUPACethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/c1cc(Br)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c1-3-31-24(29)16-32-28-15-18-12-21(26)25(22(27)13-18)33-20-9-10-23(30-2)19(14-20)11-17-7-5-4-6-8-17/h4-10,12-15H,3,11,16H2,1-2H3/b28-15+
InChIKeyPVTRVQWVKPPSEB-RWPZCVJISA-N
MW577.27 g/mol
LogP6.52
Rot. Bonds10

About ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate

ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate (PubChem CID 46188070) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
PubChem CID46188070
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Nameethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/c1cc(Br)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c1-3-31-24(29)16-32-28-15-18-12-21(26)25(22(27)13-18)33-20-9-10-23(30-2)19(14-20)11-17-7-5-4-6-8-17/h4-10,12-15H,3,11,16H2,1-2H3/b28-15+
InChIKeyPVTRVQWVKPPSEB-RWPZCVJISA-N
XLogP6.52
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 75167145
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188073
[2-[[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetyl] 2-[[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 91367386
ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
CID 46853054
4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
CID 129199019
2-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 124551713
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188789
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate (CID 46188070) is ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate is CCOC(=O)CO/N=C/c1cc(Br)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate?
The InChIKey is PVTRVQWVKPPSEB-RWPZCVJISA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-3-31-24(29)16-32-28-15-18-12-21(26)25(22(27)13-18)33-20-9-10-23(30-2)19(14-20)11-17-7-5-4-6-8-17/h4-10,12-15H,3,11,16H2,1-2H3/b28-15+.
What are the key properties of ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate?
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate has a molecular weight of 577.27 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate is sourced from PubChem (CID 46188070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).