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

C23H22ClFN2O3 — CID 16810514

IUPAC5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3/c24-18-3-1-17(2-4-18)15-30-23-16-29-21(13-22(23)28)14-26-9-11-27(12-10-26)20-7-5-19(25)6-8-20/h1-8,13,16H,9-12,14-15H2
InChIKeyUXKJHBXLSKDNHA-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.33
Rot. Bonds6

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

5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 16810514) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID16810514
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O3/c24-18-3-1-17(2-4-18)15-30-23-16-29-21(13-22(23)28)14-26-9-11-27(12-10-26)20-7-5-19(25)6-8-20/h1-8,13,16H,9-12,14-15H2
InChIKeyUXKJHBXLSKDNHA-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

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Related Compounds

5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
5-[(2-fluorophenyl)methoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 7178642
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-di(propan-2-yl)acetamide
CID 18575721
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46083977
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012
5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 44898221
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one (CID 16810514) is 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is UXKJHBXLSKDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c24-18-3-1-17(2-4-18)15-30-23-16-29-21(13-22(23)28)14-26-9-11-27(12-10-26)20-7-5-19(25)6-8-20/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-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-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 16810514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).