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

C25H23Br2NO5 — CID 75167145

IUPACethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)ON=Cc1cc(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
InChIKeyZJRIUSCKFLMLGD-UHFFFAOYSA-N
MW577.27 g/mol
LogP6.98
Rot. Bonds9

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

ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate (PubChem CID 75167145) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
PubChem CID75167145
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Nameethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)ON=Cc1cc(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
InChIKeyZJRIUSCKFLMLGD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The IUPAC name of ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate (CID 75167145) is ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate.
What is the SMILES notation for ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The canonical SMILES for ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate is CCOC(=O)C(C)ON=Cc1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
The InChIKey is ZJRIUSCKFLMLGD-UHFFFAOYSA-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.
What are the key properties of ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate?
ethyl 2-[[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-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate is sourced from PubChem (CID 75167145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).