1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate

C19H23Cl3O4 — CID 91735996

IUPAC1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H23Cl3O4/c1-2-3-4-5-6-7-8-11-25-17(23)9-10-18(24)26-19-15(21)12-14(20)13-16(19)22/h9-10,12-13H,2-8,11H2,1H3/b10-9+
InChIKeyIKTKSBWABKVBNL-MDZDMXLPSA-N
MW421.75 g/mol
LogP6.40
Rot. Bonds11

About 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate

1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate (PubChem CID 91735996) has the molecular formula C19H23Cl3O4 and a molecular weight of 421.75 g/mol. Its IUPAC name is 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
PubChem CID91735996
Molecular FormulaC19H23Cl3O4
Molecular Weight421.75 g/mol
Exact Mass420.07
IUPAC Name1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H23Cl3O4/c1-2-3-4-5-6-7-8-11-25-17(23)9-10-18(24)26-19-15(21)12-14(20)13-16(19)22/h9-10,12-13H,2-8,11H2,1H3/b10-9+
InChIKeyIKTKSBWABKVBNL-MDZDMXLPSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
1-O-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061
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
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
CID 91699272
1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91695702
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate (CID 91735996) is 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate is CCCCCCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate?
The InChIKey is IKTKSBWABKVBNL-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H23Cl3O4/c1-2-3-4-5-6-7-8-11-25-17(23)9-10-18(24)26-19-15(21)12-14(20)13-16(19)22/h9-10,12-13H,2-8,11H2,1H3/b10-9+.
What are the key properties of 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate?
1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate has a molecular weight of 421.75 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91735996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).