[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C24H27FN2O6 — CID 46672376

IUPAC[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1OC
InChIInChI=1S/C24H27FN2O6/c1-4-32-22-14-18(6-8-21(22)31-3)24(30)33-15-23(29)27-11-9-26(10-12-27)20-7-5-17(16(2)28)13-19(20)25/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyUUYBSDDMZLGGLJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.94
Rot. Bonds8

About [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 46672376) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID46672376
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1OC
InChIInChI=1S/C24H27FN2O6/c1-4-32-22-14-18(6-8-21(22)31-3)24(30)33-15-23(29)27-11-9-26(10-12-27)20-7-5-17(16(2)28)13-19(20)25/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyUUYBSDDMZLGGLJ-UHFFFAOYSA-N
XLogP2.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26959594
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 55467929
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 41461733
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818643
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46669043
4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27534721
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46668878
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
CID 46666000

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 46672376) is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)ccc1OC.
What is the InChIKey of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is UUYBSDDMZLGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6/c1-4-32-22-14-18(6-8-21(22)31-3)24(30)33-15-23(29)27-11-9-26(10-12-27)20-7-5-17(16(2)28)13-19(20)25/h5-8,13-14H,4,9-12,15H2,1-3H3.
What are the key properties of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 458.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 46672376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).