(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid

C16H6Br6O6 — CID 21396886

IUPAC(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid
SMILESO=C(O)/C(Oc1ccc(Br)c(Br)c1Br)=C(\Oc1ccc(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C16H6Br6O6/c17-5-1-3-7(11(21)9(5)19)27-13(15(23)24)14(16(25)26)28-8-4-2-6(18)10(20)12(8)22/h1-4H,(H,23,24)(H,25,26)/b14-13+
InChIKeyXRMBLUNSAJRHFW-BUHFOSPRSA-N
MW773.64 g/mol
LogP7.10
Rot. Bonds6

About (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid

(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid (PubChem CID 21396886) has the molecular formula C16H6Br6O6 and a molecular weight of 773.64 g/mol. Its IUPAC name is (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid
PubChem CID21396886
Molecular FormulaC16H6Br6O6
Molecular Weight773.64 g/mol
Exact Mass767.53
IUPAC Name(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid
SMILESO=C(O)/C(Oc1ccc(Br)c(Br)c1Br)=C(\Oc1ccc(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C16H6Br6O6/c17-5-1-3-7(11(21)9(5)19)27-13(15(23)24)14(16(25)26)28-8-4-2-6(18)10(20)12(8)22/h1-4H,(H,23,24)(H,25,26)/b14-13+
InChIKeyXRMBLUNSAJRHFW-BUHFOSPRSA-N
XLogP7.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.64
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4-tribromophenyl) hydrogen carbonate
CID 18518964
CID 141431857
CID 141431857
1,3,5-tris(2,3,4-tribromophenoxy)-1,3,5-triazinane-2,4,6-trione
CID 18373651
(2,3,4-tribromophenyl) 2-methylidenebutaneperoxoate
CID 87506053
2,3,6-tribromobenzoic acid
CID 10948351
1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene
CID 169441227
bromo methyl (2,3,4-tribromophenyl) borate
CID 175456800
(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid
CID 151067842
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid
CID 173205307
1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane
CID 87992582
2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
CID 157176103

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid (CID 21396886) is (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid is O=C(O)/C(Oc1ccc(Br)c(Br)c1Br)=C(\Oc1ccc(Br)c(Br)c1Br)C(=O)O.
What is the InChIKey of (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid?
The InChIKey is XRMBLUNSAJRHFW-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H6Br6O6/c17-5-1-3-7(11(21)9(5)19)27-13(15(23)24)14(16(25)26)28-8-4-2-6(18)10(20)12(8)22/h1-4H,(H,23,24)(H,25,26)/b14-13+.
What are the key properties of (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid?
(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid has a molecular weight of 773.64 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid is sourced from PubChem (CID 21396886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).