diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen

C15H19F2NO5 — CID 161434881

IUPACdiethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
SMILESCCOC(=O)C(=CNc1cccc(OC(F)F)c1)C(=O)OCC.[H][H]
InChIInChI=1S/C15H17F2NO5.H2/c1-3-21-13(19)12(14(20)22-4-2)9-18-10-6-5-7-11(8-10)23-15(16)17;/h5-9,15,18H,3-4H2,1-2H3;1H
InChIKeyVYMZGGSISSJIFZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.96
Rot. Bonds8

About diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen

diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen (PubChem CID 161434881) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen.

Molecular Properties

Compound Namediethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
PubChem CID161434881
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Namediethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
SMILESCCOC(=O)C(=CNc1cccc(OC(F)F)c1)C(=O)OCC.[H][H]
InChIInChI=1S/C15H17F2NO5.H2/c1-3-21-13(19)12(14(20)22-4-2)9-18-10-6-5-7-11(8-10)23-15(16)17;/h5-9,15,18H,3-4H2,1-2H3;1H
InChIKeyVYMZGGSISSJIFZ-UHFFFAOYSA-N
XLogP2.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.96
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-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
CID 3279550
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen?
The IUPAC name of diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen (CID 161434881) is diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen.
What is the SMILES notation for diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen?
The canonical SMILES for diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen is CCOC(=O)C(=CNc1cccc(OC(F)F)c1)C(=O)OCC.[H][H].
What is the InChIKey of diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen?
The InChIKey is VYMZGGSISSJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO5.H2/c1-3-21-13(19)12(14(20)22-4-2)9-18-10-6-5-7-11(8-10)23-15(16)17;/h5-9,15,18H,3-4H2,1-2H3;1H.
What are the key properties of diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen?
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen has a molecular weight of 331.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen is sourced from PubChem (CID 161434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).