4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate

C13H7Br7O4 — CID 88729269

IUPAC4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate
SMILESCCC(Br)(Br)OC(=O)/C=C/C(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C13H7Br7O4/c1-2-13(19,20)24-6(22)4-3-5(21)23-12-10(17)8(15)7(14)9(16)11(12)18/h3-4H,2H2,1H3/b4-3+
InChIKeyPWGASJNDZAINPK-ONEGZZNKSA-N
MW786.52 g/mol
LogP7.36
Rot. Bonds5

About 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate

4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate (PubChem CID 88729269) has the molecular formula C13H7Br7O4 and a molecular weight of 786.52 g/mol. Its IUPAC name is 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate
PubChem CID88729269
Molecular FormulaC13H7Br7O4
Molecular Weight786.52 g/mol
Exact Mass779.46
IUPAC Name4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate
SMILESCCC(Br)(Br)OC(=O)/C=C/C(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C13H7Br7O4/c1-2-13(19,20)24-6(22)4-3-5(21)23-12-10(17)8(15)7(14)9(16)11(12)18/h3-4H,2H2,1H3/b4-3+
InChIKeyPWGASJNDZAINPK-ONEGZZNKSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.52
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate (CID 88729269) is 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate is CCC(Br)(Br)OC(=O)/C=C/C(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate?
The InChIKey is PWGASJNDZAINPK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H7Br7O4/c1-2-13(19,20)24-6(22)4-3-5(21)23-12-10(17)8(15)7(14)9(16)11(12)18/h3-4H,2H2,1H3/b4-3+.
What are the key properties of 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate?
4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate has a molecular weight of 786.52 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 88729269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).