diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate

C16H19FN2O5 — CID 70418167

IUPACdiethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(NC(C)=O)ccc1F)C(=O)OCC
InChIInChI=1S/C16H19FN2O5/c1-4-23-15(21)12(16(22)24-5-2)9-18-14-8-11(19-10(3)20)6-7-13(14)17/h6-9,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyRQQICWXDOMCKST-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.21
Rot. Bonds7

About diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate

diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate (PubChem CID 70418167) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
PubChem CID70418167
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Namediethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(NC(C)=O)ccc1F)C(=O)OCC
InChIInChI=1S/C16H19FN2O5/c1-4-23-15(21)12(16(22)24-5-2)9-18-14-8-11(19-10(3)20)6-7-13(14)17/h6-9,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyRQQICWXDOMCKST-UHFFFAOYSA-N
XLogP2.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
N-[4-fluoro-3-(pentan-3-ylamino)phenyl]acetamide
CID 43672597
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
N-(5-acetamido-2-fluorophenyl)-3-aminopropanamide;hydrochloride
CID 119279495
N-(5-acetamido-2-fluorophenyl)-2-amino-2-methylbutanamide
CID 79796992
diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
CID 13309023

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate (CID 70418167) is diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cc(NC(C)=O)ccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate?
The InChIKey is RQQICWXDOMCKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-4-23-15(21)12(16(22)24-5-2)9-18-14-8-11(19-10(3)20)6-7-13(14)17/h6-9,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate?
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate has a molecular weight of 338.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 70418167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).