diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen

C15H20FNO5 — CID 159284802

IUPACdiethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
SMILESCCOC(=O)C(=CNc1ccc(F)c(OC)c1)C(=O)OCC.[H][H]
InChIInChI=1S/C15H18FNO5.H2/c1-4-21-14(18)11(15(19)22-5-2)9-17-10-6-7-12(16)13(8-10)20-3;/h6-9,17H,4-5H2,1-3H3;1H
InChIKeyKZJLANUFUNMLBG-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.50
Rot. Bonds7

About diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen

diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen (PubChem CID 159284802) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen.

Molecular Properties

Compound Namediethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
PubChem CID159284802
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Namediethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
SMILESCCOC(=O)C(=CNc1ccc(F)c(OC)c1)C(=O)OCC.[H][H]
InChIInChI=1S/C15H18FNO5.H2/c1-4-21-14(18)11(15(19)22-5-2)9-17-10-6-7-12(16)13(8-10)20-3;/h6-9,17H,4-5H2,1-3H3;1H
InChIKeyKZJLANUFUNMLBG-UHFFFAOYSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate
CID 58770599
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen?
The IUPAC name of diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen (CID 159284802) is diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen.
What is the SMILES notation for diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen?
The canonical SMILES for diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen is CCOC(=O)C(=CNc1ccc(F)c(OC)c1)C(=O)OCC.[H][H].
What is the InChIKey of diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen?
The InChIKey is KZJLANUFUNMLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5.H2/c1-4-21-14(18)11(15(19)22-5-2)9-17-10-6-7-12(16)13(8-10)20-3;/h6-9,17H,4-5H2,1-3H3;1H.
What are the key properties of diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen?
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen has a molecular weight of 313.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen is sourced from PubChem (CID 159284802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).