5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one

C23H22ClFN2O3 — CID 16810521

IUPAC5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O3/c24-18-5-3-4-17(12-18)15-30-23-16-29-19(13-22(23)28)14-26-8-10-27(11-9-26)21-7-2-1-6-20(21)25/h1-7,12-13,16H,8-11,14-15H2
InChIKeyXAUFTEOAWGYDTD-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.33
Rot. Bonds6

About 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one

5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 16810521) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID16810521
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O3/c24-18-5-3-4-17(12-18)15-30-23-16-29-19(13-22(23)28)14-26-8-10-27(11-9-26)21-7-2-1-6-20(21)25/h1-7,12-13,16H,8-11,14-15H2
InChIKeyXAUFTEOAWGYDTD-UHFFFAOYSA-N
XLogP4.33
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one (CID 16810521) is 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is XAUFTEOAWGYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c24-18-5-3-4-17(12-18)15-30-23-16-29-19(13-22(23)28)14-26-8-10-27(11-9-26)21-7-2-1-6-20(21)25/h1-7,12-13,16H,8-11,14-15H2.
What are the key properties of 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 428.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 16810521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).