1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate

C15H14Cl4O4 — CID 91725240

IUPAC1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H14Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h5-6,8H,2-4,7H2,1H3/b6-5+
InChIKeyJHGVKYBIGKRNCD-AATRIKPKSA-N
MW400.09 g/mol
LogP5.50
Rot. Bonds7

About 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate

1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate (PubChem CID 91725240) has the molecular formula C15H14Cl4O4 and a molecular weight of 400.09 g/mol. Its IUPAC name is 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
PubChem CID91725240
Molecular FormulaC15H14Cl4O4
Molecular Weight400.09 g/mol
Exact Mass397.96
IUPAC Name1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H14Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h5-6,8H,2-4,7H2,1H3/b6-5+
InChIKeyJHGVKYBIGKRNCD-AATRIKPKSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.09
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91742133
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate (CID 91725240) is 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate is CCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
The InChIKey is JHGVKYBIGKRNCD-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h5-6,8H,2-4,7H2,1H3/b6-5+.
What are the key properties of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate?
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate has a molecular weight of 400.09 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).