(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate

C16H16Cl3NO5 — CID 23078138

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
SMILESO=C(CCCCCOc1cc(Cl)c(Cl)cc1Cl)ON1C(=O)CCC1=O
InChIInChI=1S/C16H16Cl3NO5/c17-10-8-12(19)13(9-11(10)18)24-7-3-1-2-4-16(23)25-20-14(21)5-6-15(20)22/h8-9H,1-7H2
InChIKeyZXECTMFKEFIPLI-UHFFFAOYSA-N
MW408.67 g/mol
LogP4.19
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate (PubChem CID 23078138) has the molecular formula C16H16Cl3NO5 and a molecular weight of 408.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
PubChem CID23078138
Molecular FormulaC16H16Cl3NO5
Molecular Weight408.67 g/mol
Exact Mass407.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
SMILESO=C(CCCCCOc1cc(Cl)c(Cl)cc1Cl)ON1C(=O)CCC1=O
InChIInChI=1S/C16H16Cl3NO5/c17-10-8-12(19)13(9-11(10)18)24-7-3-1-2-4-16(23)25-20-14(21)5-6-15(20)22/h8-9H,1-7H2
InChIKeyZXECTMFKEFIPLI-UHFFFAOYSA-N
XLogP4.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate (CID 23078138) is (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate is O=C(CCCCCOc1cc(Cl)c(Cl)cc1Cl)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate?
The InChIKey is ZXECTMFKEFIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO5/c17-10-8-12(19)13(9-11(10)18)24-7-3-1-2-4-16(23)25-20-14(21)5-6-15(20)22/h8-9H,1-7H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate has a molecular weight of 408.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate is sourced from PubChem (CID 23078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).