bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate

C16H12F2N2O4 — CID 6445150

IUPACbis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cncc(F)c1)OCc1cncc(F)c1
InChIInChI=1S/C16H12F2N2O4/c17-13-3-11(5-19-7-13)9-23-15(21)1-2-16(22)24-10-12-4-14(18)8-20-6-12/h1-8H,9-10H2/b2-1+
InChIKeyMPPPZEIKEIFAGL-OWOJBTEDSA-N
MW334.28 g/mol
LogP2.10
Rot. Bonds6

About bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate

bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate (PubChem CID 6445150) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate
PubChem CID6445150
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Namebis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1cncc(F)c1)OCc1cncc(F)c1
InChIInChI=1S/C16H12F2N2O4/c17-13-3-11(5-19-7-13)9-23-15(21)1-2-16(22)24-10-12-4-14(18)8-20-6-12/h1-8H,9-10H2/b2-1+
InChIKeyMPPPZEIKEIFAGL-OWOJBTEDSA-N
XLogP2.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate (CID 6445150) is bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1cncc(F)c1)OCc1cncc(F)c1.
What is the InChIKey of bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate?
The InChIKey is MPPPZEIKEIFAGL-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-13-3-11(5-19-7-13)9-23-15(21)1-2-16(22)24-10-12-4-14(18)8-20-6-12/h1-8H,9-10H2/b2-1+.
What are the key properties of bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate?
bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate has a molecular weight of 334.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-fluoro-3-pyridinyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 6445150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).