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

C24H26ClN2O3+ — CID 7178437

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
SMILESCc1cccc(COc2coc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2=O)c1
InChIInChI=1S/C24H25ClN2O3/c1-18-4-2-5-19(12-18)16-30-24-17-29-22(14-23(24)28)15-26-8-10-27(11-9-26)21-7-3-6-20(25)13-21/h2-7,12-14,17H,8-11,15-16H2,1H3/p+1
InChIKeyXTNREAAZEBGCCS-UHFFFAOYSA-O
MW425.94 g/mol
LogP3.09
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one (PubChem CID 7178437) has the molecular formula C24H26ClN2O3+ and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
PubChem CID7178437
Molecular FormulaC24H26ClN2O3+
Molecular Weight425.94 g/mol
Exact Mass425.16
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
SMILESCc1cccc(COc2coc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2=O)c1
InChIInChI=1S/C24H25ClN2O3/c1-18-4-2-5-19(12-18)16-30-24-17-29-22(14-23(24)28)15-26-8-10-27(11-9-26)21-7-3-6-20(25)13-21/h2-7,12-14,17H,8-11,15-16H2,1H3/p+1
InChIKeyXTNREAAZEBGCCS-UHFFFAOYSA-O
XLogP3.09
TPSA47.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
CID 7178406
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541846
N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178353
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one (CID 7178437) is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one is Cc1cccc(COc2coc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2=O)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one?
The InChIKey is XTNREAAZEBGCCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25ClN2O3/c1-18-4-2-5-19(12-18)16-30-24-17-29-22(14-23(24)28)15-26-8-10-27(11-9-26)21-7-3-6-20(25)13-21/h2-7,12-14,17H,8-11,15-16H2,1H3/p+1.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one?
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one has a molecular weight of 425.94 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7178437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).