[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate

C21H23FN2O5 — CID 55397391

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O5/c1-27-17-8-5-9-18(28-2)20(17)21(26)29-14-19(25)24-12-10-23(11-13-24)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3
InChIKeyXYTJZZAMRQZREY-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.35
Rot. Bonds6

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 55397391) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
PubChem CID55397391
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O5/c1-27-17-8-5-9-18(28-2)20(17)21(26)29-14-19(25)24-12-10-23(11-13-24)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3
InChIKeyXYTJZZAMRQZREY-UHFFFAOYSA-N
XLogP2.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 9202770
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 7417593
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346964
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 55400349
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-3-carboxylate
CID 26985539
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 110891889
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate (CID 55397391) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate?
The InChIKey is XYTJZZAMRQZREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-27-17-8-5-9-18(28-2)20(17)21(26)29-14-19(25)24-12-10-23(11-13-24)16-7-4-3-6-15(16)22/h3-9H,10-14H2,1-2H3.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 402.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 55397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).