bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate

C16H4Cl8O4 — CID 91742133

IUPACbis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H4Cl8O4/c17-5-3-7(19)15(13(23)11(5)21)27-9(25)1-2-10(26)28-16-8(20)4-6(18)12(22)14(16)24/h1-4H/b2-1+
InChIKeyXXEKWCKUIYKCMN-OWOJBTEDSA-N
MW543.83 g/mol
LogP7.98
Rot. Bonds4

About bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate

bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate (PubChem CID 91742133) has the molecular formula C16H4Cl8O4 and a molecular weight of 543.83 g/mol. Its IUPAC name is bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
PubChem CID91742133
Molecular FormulaC16H4Cl8O4
Molecular Weight543.83 g/mol
Exact Mass539.76
IUPAC Namebis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H4Cl8O4/c17-5-3-7(19)15(13(23)11(5)21)27-9(25)1-2-10(26)28-16-8(20)4-6(18)12(22)14(16)24/h1-4H/b2-1+
InChIKeyXXEKWCKUIYKCMN-OWOJBTEDSA-N
XLogP7.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The IUPAC name of bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate (CID 91742133) is bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl)Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The InChIKey is XXEKWCKUIYKCMN-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H4Cl8O4/c17-5-3-7(19)15(13(23)11(5)21)27-9(25)1-2-10(26)28-16-8(20)4-6(18)12(22)14(16)24/h1-4H/b2-1+.
What are the key properties of bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate has a molecular weight of 543.83 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91742133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).