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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
CID 91698125
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
CID 91698591
(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
CID 91700579
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenoxy)benzene
CID 14178031
(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715827
1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
CID 91731963
formic acid;1,2,3,4,5-pentachlorobenzene
CID 159674578
1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504

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).