5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one

C24H23ClN2O4 — CID 16803012

IUPAC5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4/c25-19-8-6-18(7-9-19)23(29)16-31-24-17-30-21(14-22(24)28)15-26-10-12-27(13-11-26)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2
InChIKeyVHNFDOKRBLVQDL-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.88
Rot. Bonds7

About 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one

5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 16803012) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID16803012
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4/c25-19-8-6-18(7-9-19)23(29)16-31-24-17-30-21(14-22(24)28)15-26-10-12-27(13-11-26)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2
InChIKeyVHNFDOKRBLVQDL-UHFFFAOYSA-N
XLogP3.88
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 44898221
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151972
5-[(2-fluorophenyl)methoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 7178642
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
CID 71700457
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
N-cyclopropyl-2-[6-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 45494192
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-di(propan-2-yl)acetamide
CID 18575721

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (CID 16803012) is 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is VHNFDOKRBLVQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-19-8-6-18(7-9-19)23(29)16-31-24-17-30-21(14-22(24)28)15-26-10-12-27(13-11-26)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 438.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 16803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).