ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate

C25H23Br2NO5 — CID 46188073

IUPACethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c1-4-31-25(29)16(2)33-28-15-17-12-21(26)24(22(27)13-17)32-19-10-11-23(30-3)20(14-19)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/b28-15+
InChIKeyZJRIUSCKFLMLGD-RWPZCVJISA-N
MW577.27 g/mol
LogP6.98
Rot. Bonds9

About ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate

ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate (PubChem CID 46188073) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
PubChem CID46188073
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Nameethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C25H23Br2NO5/c1-4-31-25(29)16(2)33-28-15-17-12-21(26)24(22(27)13-17)32-19-10-11-23(30-3)20(14-19)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/b28-15+
InChIKeyZJRIUSCKFLMLGD-RWPZCVJISA-N
XLogP6.98
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.98
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-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188789
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
CID 46188070
ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
CID 68753198
2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187546
2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 87347864
2-[(E)-[3,5-dibromo-4-[3-(3-chlorobenzoyl)-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187364
3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)aniline
CID 68750908
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 19208314
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
2-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 124551713
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The IUPAC name of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate (CID 46188073) is ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate.
What is the SMILES notation for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The canonical SMILES for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate is CCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The InChIKey is ZJRIUSCKFLMLGD-RWPZCVJISA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-4-31-25(29)16(2)33-28-15-17-12-21(26)24(22(27)13-17)32-19-10-11-23(30-3)20(14-19)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/b28-15+.
What are the key properties of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate has a molecular weight of 577.27 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate is sourced from PubChem (CID 46188073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).