4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride

C14H22F2N2O6 — CID 135291935

IUPAC4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride
SMILESO=C(F)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)F
InChIInChI=1S/C14H22F2N2O6/c15-11(19)1-3-13(21)17-5-7-23-9-10-24-8-6-18-14(22)4-2-12(16)20/h1-10H2,(H,17,21)(H,18,22)
InChIKeyUVKIOLSHMUMRLO-UHFFFAOYSA-N
MW352.33 g/mol
LogP-0.20
Rot. Bonds15

About 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride

4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride (PubChem CID 135291935) has the molecular formula C14H22F2N2O6 and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride.

Molecular Properties

Compound Name4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride
PubChem CID135291935
Molecular FormulaC14H22F2N2O6
Molecular Weight352.33 g/mol
Exact Mass352.14
IUPAC Name4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride
SMILESO=C(F)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)F
InChIInChI=1S/C14H22F2N2O6/c15-11(19)1-3-13(21)17-5-7-23-9-10-24-8-6-18-14(22)4-2-12(16)20/h1-10H2,(H,17,21)(H,18,22)
InChIKeyUVKIOLSHMUMRLO-UHFFFAOYSA-N
XLogP-0.20
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride?
The IUPAC name of 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride (CID 135291935) is 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride.
What is the SMILES notation for 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride?
The canonical SMILES for 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride is O=C(F)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)F.
What is the InChIKey of 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride?
The InChIKey is UVKIOLSHMUMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O6/c15-11(19)1-3-13(21)17-5-7-23-9-10-24-8-6-18-14(22)4-2-12(16)20/h1-10H2,(H,17,21)(H,18,22).
What are the key properties of 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride?
4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride has a molecular weight of 352.33 g/mol, XLogP of -0.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[(4-fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride is sourced from PubChem (CID 135291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).