2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid

C23H18Br2ClNO6 — CID 46187546

IUPAC2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
SMILESCC(O/N=C/c1cc(Br)c(Oc2ccc(O)c(C(O)c3cccc(Cl)c3)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C23H18Br2ClNO6/c1-12(23(30)31)33-27-11-13-7-18(24)22(19(25)8-13)32-16-5-6-20(28)17(10-16)21(29)14-3-2-4-15(26)9-14/h2-12,21,28-29H,1H3,(H,30,31)/b27-11+
InChIKeyUAKJQXDMWFRXQX-LUOAPIJWSA-N
MW599.66 g/mol
LogP6.27
Rot. Bonds8

About 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid

2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid (PubChem CID 46187546) has the molecular formula C23H18Br2ClNO6 and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
PubChem CID46187546
Molecular FormulaC23H18Br2ClNO6
Molecular Weight599.66 g/mol
Exact Mass596.92
IUPAC Name2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
SMILESCC(O/N=C/c1cc(Br)c(Oc2ccc(O)c(C(O)c3cccc(Cl)c3)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C23H18Br2ClNO6/c1-12(23(30)31)33-27-11-13-7-18(24)22(19(25)8-13)32-16-5-6-20(28)17(10-16)21(29)14-3-2-4-15(26)9-14/h2-12,21,28-29H,1H3,(H,30,31)/b27-11+
InChIKeyUAKJQXDMWFRXQX-LUOAPIJWSA-N
XLogP6.27
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.27
H-Bond Donors ≤ 53
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

2-[(E)-[3,5-dibromo-4-[3-(3-chlorobenzoyl)-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 46187364
2-[(E)-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylideneamino]oxypropanoic acid
CID 46189682
2-[(Z)-[3,5-dibromo-4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenoxy]phenyl]methylideneamino]oxypropanoic acid
CID 87347864
[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-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 75167145
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
3-[3,5-dichloro-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]imidazolidine-2,4-dione
CID 69405881
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid
CID 21063798
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891
2-[(E)-benzylideneamino]oxy-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 24606303
(4-bromo-2-fluoro-3-methoxyphenyl)-(3-chlorophenyl)methanol
CID 171367472

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid (CID 46187546) is 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid.
What is the SMILES notation for 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid is CC(O/N=C/c1cc(Br)c(Oc2ccc(O)c(C(O)c3cccc(Cl)c3)c2)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid?
The InChIKey is UAKJQXDMWFRXQX-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H18Br2ClNO6/c1-12(23(30)31)33-27-11-13-7-18(24)22(19(25)8-13)32-16-5-6-20(28)17(10-16)21(29)14-3-2-4-15(26)9-14/h2-12,21,28-29H,1H3,(H,30,31)/b27-11+.
What are the key properties of 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid?
2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid has a molecular weight of 599.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3,5-dibromo-4-[3-[(3-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]phenyl]methylideneamino]oxypropanoic acid is sourced from PubChem (CID 46187546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).