diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate

C17H19ClFNO4 — CID 67644729

IUPACdiethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(c1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C17H19ClFNO4/c1-3-23-16(21)10-15(17(22)24-4-2)20(11-5-6-11)12-7-8-14(19)13(18)9-12/h7-11H,3-6H2,1-2H3/b15-10+
InChIKeyBQFMOTSQHHONQX-XNTDXEJSSA-N
MW355.79 g/mol
LogP3.46
Rot. Bonds7

About diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate

diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate (PubChem CID 67644729) has the molecular formula C17H19ClFNO4 and a molecular weight of 355.79 g/mol. Its IUPAC name is diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate
PubChem CID67644729
Molecular FormulaC17H19ClFNO4
Molecular Weight355.79 g/mol
Exact Mass355.10
IUPAC Namediethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(c1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C17H19ClFNO4/c1-3-23-16(21)10-15(17(22)24-4-2)20(11-5-6-11)12-7-8-14(19)13(18)9-12/h7-11H,3-6H2,1-2H3/b15-10+
InChIKeyBQFMOTSQHHONQX-XNTDXEJSSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate (CID 67644729) is diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N(c1ccc(F)c(Cl)c1)C1CC1.
What is the InChIKey of diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate?
The InChIKey is BQFMOTSQHHONQX-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H19ClFNO4/c1-3-23-16(21)10-15(17(22)24-4-2)20(11-5-6-11)12-7-8-14(19)13(18)9-12/h7-11H,3-6H2,1-2H3/b15-10+.
What are the key properties of diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate?
diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate has a molecular weight of 355.79 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 67644729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).