[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

C41H34Br2Cl2N2O9 — CID 91367386

IUPAC[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
SMILESCC(ON=Cc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)OC(=O)CON=Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C41H34Br2Cl2N2O9/c1-23(2)31-19-30(10-12-37(31)49)54-40-34(44)16-27(17-35(40)45)21-47-56-24(3)41(51)55-38(50)22-52-46-20-26-14-32(42)39(33(43)15-26)53-29-9-11-36(48)28(18-29)13-25-7-5-4-6-8-25/h4-12,14-21,23-24,48-49H,13,22H2,1-3H3
InChIKeyZKZPFPCAANZCHY-UHFFFAOYSA-N
MW929.44 g/mol
LogP11.09
Rot. Bonds15

About [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

[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 (PubChem CID 91367386) has the molecular formula C41H34Br2Cl2N2O9 and a molecular weight of 929.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91367386
Molecular FormulaC41H34Br2Cl2N2O9
Molecular Weight929.44 g/mol
Exact Mass926.00
IUPAC Name[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
SMILESCC(ON=Cc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)OC(=O)CON=Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C41H34Br2Cl2N2O9/c1-23(2)31-19-30(10-12-37(31)49)54-40-34(44)16-27(17-35(40)45)21-47-56-24(3)41(51)55-38(50)22-52-46-20-26-14-32(42)39(33(43)15-26)53-29-9-11-36(48)28(18-29)13-25-7-5-4-6-8-25/h4-12,14-21,23-24,48-49H,13,22H2,1-3H3
InChIKeyZKZPFPCAANZCHY-UHFFFAOYSA-N
XLogP11.09
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.44
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
CID 46189682
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
CID 46188070
2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187546
[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
CID 91470675
2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
CID 46850973
2-[(E)-[3,5-dibromo-4-[3-(3-chlorobenzoyl)-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187364
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188073
ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 75167145
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
CID 10435581

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(ON=Cc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)OC(=O)CON=Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1.
What is the InChIKey of [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?
The InChIKey is ZKZPFPCAANZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Br2Cl2N2O9/c1-23(2)31-19-30(10-12-37(31)49)54-40-34(44)16-27(17-35(40)45)21-47-56-24(3)41(51)55-38(50)22-52-46-20-26-14-32(42)39(33(43)15-26)53-29-9-11-36(48)28(18-29)13-25-7-5-4-6-8-25/h4-12,14-21,23-24,48-49H,13,22H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 929.44 g/mol, XLogP of 11.09, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).