1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C22H27FN2O4 — CID 2946224

IUPAC1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O4/c1-16(26)17-3-8-21(22(13-17)28-2)29-15-20(27)14-24-9-11-25(12-10-24)19-6-4-18(23)5-7-19/h3-8,13,20,27H,9-12,14-15H2,1-2H3
InChIKeyMCKGCKSVZDJKCJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.60
Rot. Bonds8

About 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 2946224) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID2946224
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O4/c1-16(26)17-3-8-21(22(13-17)28-2)29-15-20(27)14-24-9-11-25(12-10-24)19-6-4-18(23)5-7-19/h3-8,13,20,27H,9-12,14-15H2,1-2H3
InChIKeyMCKGCKSVZDJKCJ-UHFFFAOYSA-N
XLogP2.60
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

2-{4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazin-1-yl}-N-(4-ethoxyphenyl)acetamide
CID 3241777
3-[4-(2-Fluorophenyl)-1-piperazinyl]-1-(4-methoxyphenyl)-1-propanone
CID 16189717
1-(3-fluoro-4-methoxyphenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10003368
1-(3-fluorophenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10454231
1-(4-methoxyphenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10477339
7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
CID 147858071
8-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
CID 155563192
6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
CID 155569671
1-(1,3-Benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 3245056
Acetophenone, 2'-((2-hydroxy-3-(4-phenylpiperazinyl))propoxy)-
CID 46203
Centpropazine
CID 118176
Chalcone, 4'-(2-hydroxy-3-(4-phenylpiperazinyl)propoxy)-
CID 6434768

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 2946224) is 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is MCKGCKSVZDJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-16(26)17-3-8-21(22(13-17)28-2)29-15-20(27)14-24-9-11-25(12-10-24)19-6-4-18(23)5-7-19/h3-8,13,20,27H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 402.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2946224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).