2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid

C23H19Br2NO7S — CID 87347864

IUPAC2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
SMILESCc1ccc(S(=O)(=O)c2cc(Oc3c(Br)cc(/C=N\OC(C)C(=O)O)cc3Br)ccc2O)cc1
InChIInChI=1S/C23H19Br2NO7S/c1-13-3-6-17(7-4-13)34(30,31)21-11-16(5-8-20(21)27)32-22-18(24)9-15(10-19(22)25)12-26-33-14(2)23(28)29/h3-12,14,27H,1-2H3,(H,28,29)/b26-12-
InChIKeyRNNPLLNYEGMJEE-ZRGSRPPYSA-N
MW613.28 g/mol
LogP5.67
Rot. Bonds8

About 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid

2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid (PubChem CID 87347864) has the molecular formula C23H19Br2NO7S and a molecular weight of 613.28 g/mol. Its IUPAC name is 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
PubChem CID87347864
Molecular FormulaC23H19Br2NO7S
Molecular Weight613.28 g/mol
Exact Mass610.92
IUPAC Name2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
SMILESCc1ccc(S(=O)(=O)c2cc(Oc3c(Br)cc(/C=N\OC(C)C(=O)O)cc3Br)ccc2O)cc1
InChIInChI=1S/C23H19Br2NO7S/c1-13-3-6-17(7-4-13)34(30,31)21-11-16(5-8-20(21)27)32-22-18(24)9-15(10-19(22)25)12-26-33-14(2)23(28)29/h3-12,14,27H,1-2H3,(H,28,29)/b26-12-
InChIKeyRNNPLLNYEGMJEE-ZRGSRPPYSA-N
XLogP5.67
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.28
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(E)-[3,5-dibromo-4-[3-(3-chlorobenzoyl)-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187364
2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187546
2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
CID 46189682
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188789
ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 75167145
[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
2-(4-methylphenyl)sulfonylphenol
CID 10879464
(NZ)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873764
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
CID 142018534
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 19106016

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid (CID 87347864) is 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid.
What is the SMILES notation for 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid is Cc1ccc(S(=O)(=O)c2cc(Oc3c(Br)cc(/C=N\OC(C)C(=O)O)cc3Br)ccc2O)cc1.
What is the InChIKey of 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The InChIKey is RNNPLLNYEGMJEE-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H19Br2NO7S/c1-13-3-6-17(7-4-13)34(30,31)21-11-16(5-8-20(21)27)32-22-18(24)9-15(10-19(22)25)12-26-33-14(2)23(28)29/h3-12,14,27H,1-2H3,(H,28,29)/b26-12-.
What are the key properties of 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid?
2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid has a molecular weight of 613.28 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid is sourced from PubChem (CID 87347864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).