(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid

C11H9BrO6 — CID 22142197

IUPAC(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
SMILESCOc1ccc(O/C(=C/C(=O)O)C(=O)O)c(Br)c1
InChIInChI=1S/C11H9BrO6/c1-17-6-2-3-8(7(12)4-6)18-9(11(15)16)5-10(13)14/h2-5H,1H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyPVACYTXIZCNKCX-WEVVVXLNSA-N
MW317.09 g/mol
LogP1.89
Rot. Bonds5

About (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid

(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid (PubChem CID 22142197) has the molecular formula C11H9BrO6 and a molecular weight of 317.09 g/mol. Its IUPAC name is (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
PubChem CID22142197
Molecular FormulaC11H9BrO6
Molecular Weight317.09 g/mol
Exact Mass315.96
IUPAC Name(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
SMILESCOc1ccc(O/C(=C/C(=O)O)C(=O)O)c(Br)c1
InChIInChI=1S/C11H9BrO6/c1-17-6-2-3-8(7(12)4-6)18-9(11(15)16)5-10(13)14/h2-5H,1H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyPVACYTXIZCNKCX-WEVVVXLNSA-N
XLogP1.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
O-(2-bromo-4-methoxyphenyl) chloromethanethioate
CID 57363230
(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid (CID 22142197) is (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid is COc1ccc(O/C(=C/C(=O)O)C(=O)O)c(Br)c1.
What is the InChIKey of (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid?
The InChIKey is PVACYTXIZCNKCX-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H9BrO6/c1-17-6-2-3-8(7(12)4-6)18-9(11(15)16)5-10(13)14/h2-5H,1H3,(H,13,14)(H,15,16)/b9-5+.
What are the key properties of (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid?
(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid has a molecular weight of 317.09 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid is sourced from PubChem (CID 22142197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).