4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one

C17H16ClF2N3O — CID 66835574

IUPAC4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one
SMILESO=C(C=CC(F)(F)Cl)N1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C17H16ClF2N3O/c18-17(19,20)7-5-16(24)23-11-9-22(10-12-23)15-6-8-21-14-4-2-1-3-13(14)15/h1-8H,9-12H2
InChIKeyYFXPHAFXVBMAOM-UHFFFAOYSA-N
MW351.78 g/mol
LogP3.27
Rot. Bonds3

About 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one

4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 66835574) has the molecular formula C17H16ClF2N3O and a molecular weight of 351.78 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID66835574
Molecular FormulaC17H16ClF2N3O
Molecular Weight351.78 g/mol
Exact Mass351.09
IUPAC Name4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one
SMILESO=C(C=CC(F)(F)Cl)N1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C17H16ClF2N3O/c18-17(19,20)7-5-16(24)23-11-9-22(10-12-23)15-6-8-21-14-4-2-1-3-13(14)15/h1-8H,9-12H2
InChIKeyYFXPHAFXVBMAOM-UHFFFAOYSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one (CID 66835574) is 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one is O=C(C=CC(F)(F)Cl)N1CCN(c2ccnc3ccccc23)CC1.
What is the InChIKey of 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is YFXPHAFXVBMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O/c18-17(19,20)7-5-16(24)23-11-9-22(10-12-23)15-6-8-21-14-4-2-1-3-13(14)15/h1-8H,9-12H2.
What are the key properties of 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one?
4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 351.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 66835574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).