1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate

C13H9F5O4 — CID 91727653

IUPAC1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5O4/c1-2-21-7(19)3-4-8(20)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,2,5H2,1H3/b4-3+
InChIKeyHIYKWQUZIAKFAY-ONEGZZNKSA-N
MW324.20 g/mol
LogP2.54
Rot. Bonds5

About 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate (PubChem CID 91727653) has the molecular formula C13H9F5O4 and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
PubChem CID91727653
Molecular FormulaC13H9F5O4
Molecular Weight324.20 g/mol
Exact Mass324.04
IUPAC Name1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5O4/c1-2-21-7(19)3-4-8(20)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,2,5H2,1H3/b4-3+
InChIKeyHIYKWQUZIAKFAY-ONEGZZNKSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate (CID 91727653) is 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The InChIKey is HIYKWQUZIAKFAY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H9F5O4/c1-2-21-7(19)3-4-8(20)22-5-6-9(14)11(16)13(18)12(17)10(6)15/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate has a molecular weight of 324.20 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 91727653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).