4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate

C13H12F2O4 — CID 91717004

IUPAC4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F2O4/c1-2-5-18-12(16)3-4-13(17)19-11-7-9(14)6-10(15)8-11/h3-4,6-8H,2,5H2,1H3/b4-3+
InChIKeyBEJDJBRIHZJCNG-ONEGZZNKSA-N
MW270.23 g/mol
LogP2.38
Rot. Bonds5

About 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate

4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate (PubChem CID 91717004) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
PubChem CID91717004
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F2O4/c1-2-5-18-12(16)3-4-13(17)19-11-7-9(14)6-10(15)8-11/h3-4,6-8H,2,5H2,1H3/b4-3+
InChIKeyBEJDJBRIHZJCNG-ONEGZZNKSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate (CID 91717004) is 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate?
The InChIKey is BEJDJBRIHZJCNG-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-2-5-18-12(16)3-4-13(17)19-11-7-9(14)6-10(15)8-11/h3-4,6-8H,2,5H2,1H3/b4-3+.
What are the key properties of 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate?
4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate has a molecular weight of 270.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91717004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).