(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one

C17H20ClFN2O2 — CID 166726009

IUPAC(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one
SMILESC=CC(=O)/C(OC)=C(/F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-3-15(22)16(23-2)17(19)21-10-8-20(9-11-21)12-13-6-4-5-7-14(13)18/h3-7H,1,8-12H2,2H3/b17-16+
InChIKeyLYYYAPNOBCJFTB-WUKNDPDISA-N
MW338.81 g/mol
LogP3.00
Rot. Bonds6

About (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one

(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one (PubChem CID 166726009) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one
PubChem CID166726009
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one
SMILESC=CC(=O)/C(OC)=C(/F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-3-15(22)16(23-2)17(19)21-10-8-20(9-11-21)12-13-6-4-5-7-14(13)18/h3-7H,1,8-12H2,2H3/b17-16+
InChIKeyLYYYAPNOBCJFTB-WUKNDPDISA-N
XLogP3.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one?
The IUPAC name of (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one (CID 166726009) is (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one.
What is the SMILES notation for (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one?
The canonical SMILES for (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one is C=CC(=O)/C(OC)=C(/F)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one?
The InChIKey is LYYYAPNOBCJFTB-WUKNDPDISA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-3-15(22)16(23-2)17(19)21-10-8-20(9-11-21)12-13-6-4-5-7-14(13)18/h3-7H,1,8-12H2,2H3/b17-16+.
What are the key properties of (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one?
(1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one has a molecular weight of 338.81 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-fluoro-2-methoxypenta-1,4-dien-3-one is sourced from PubChem (CID 166726009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).