1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate

C13H13Cl3O4 — CID 91702584

IUPAC1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
SMILESCCCOC(=O)CCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3O4/c1-2-5-19-11(17)3-4-12(18)20-10-7-8(14)6-9(15)13(10)16/h6-7H,2-5H2,1H3
InChIKeyBCWDFFKPKYQWFC-UHFFFAOYSA-N
MW339.60 g/mol
LogP4.29
Rot. Bonds6

About 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate

1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate (PubChem CID 91702584) has the molecular formula C13H13Cl3O4 and a molecular weight of 339.60 g/mol. Its IUPAC name is 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
PubChem CID91702584
Molecular FormulaC13H13Cl3O4
Molecular Weight339.60 g/mol
Exact Mass337.99
IUPAC Name1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
SMILESCCCOC(=O)CCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3O4/c1-2-5-19-11(17)3-4-12(18)20-10-7-8(14)6-9(15)13(10)16/h6-7H,2-5H2,1H3
InChIKeyBCWDFFKPKYQWFC-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate (CID 91702584) is 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate is CCCOC(=O)CCC(=O)Oc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate?
The InChIKey is BCWDFFKPKYQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O4/c1-2-5-19-11(17)3-4-12(18)20-10-7-8(14)6-9(15)13(10)16/h6-7H,2-5H2,1H3.
What are the key properties of 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate?
1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate has a molecular weight of 339.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate is sourced from PubChem (CID 91702584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).