bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate

C20H16F2N2O6 — CID 6293464

IUPACbis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F
InChIInChI=1S/C20H16F2N2O6/c21-13-5-1-3-7-15(13)23-17(25)11-29-19(27)9-10-20(28)30-12-18(26)24-16-8-4-2-6-14(16)22/h1-10H,11-12H2,(H,23,25)(H,24,26)/b10-9+
InChIKeyOCABSKDJHOANPK-MDZDMXLPSA-N
MW418.35 g/mol
LogP2.18
Rot. Bonds8

About bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate

bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 6293464) has the molecular formula C20H16F2N2O6 and a molecular weight of 418.35 g/mol. Its IUPAC name is bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID6293464
Molecular FormulaC20H16F2N2O6
Molecular Weight418.35 g/mol
Exact Mass418.10
IUPAC Namebis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F
InChIInChI=1S/C20H16F2N2O6/c21-13-5-1-3-7-15(13)23-17(25)11-29-19(27)9-10-20(28)30-12-18(26)24-16-8-4-2-6-14(16)22/h1-10H,11-12H2,(H,23,25)(H,24,26)/b10-9+
InChIKeyOCABSKDJHOANPK-MDZDMXLPSA-N
XLogP2.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
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[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate (CID 6293464) is bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F.
What is the InChIKey of bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is OCABSKDJHOANPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16F2N2O6/c21-13-5-1-3-7-15(13)23-17(25)11-29-19(27)9-10-20(28)30-12-18(26)24-16-8-4-2-6-14(16)22/h1-10H,11-12H2,(H,23,25)(H,24,26)/b10-9+.
What are the key properties of bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 418.35 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 6293464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).