2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate

C21H22FN2O4- — CID 22399430

IUPAC2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C(=O)[O-]
InChIInChI=1S/C21H23FN2O4/c1-21(2,20(26)27)28-18-5-3-4-17(14-18)23-10-12-24(13-11-23)19(25)15-6-8-16(22)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,26,27)/p-1
InChIKeyPSEOVEVQDYOYSO-UHFFFAOYSA-M
MW385.42 g/mol
LogP1.70
Rot. Bonds5

About 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate

2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate (PubChem CID 22399430) has the molecular formula C21H22FN2O4- and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
PubChem CID22399430
Molecular FormulaC21H22FN2O4-
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C(=O)[O-]
InChIInChI=1S/C21H23FN2O4/c1-21(2,20(26)27)28-18-5-3-4-17(14-18)23-10-12-24(13-11-23)19(25)15-6-8-16(22)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,26,27)/p-1
InChIKeyPSEOVEVQDYOYSO-UHFFFAOYSA-M
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate?
The IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate (CID 22399430) is 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate is CC(C)(Oc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C(=O)[O-].
What is the InChIKey of 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate?
The InChIKey is PSEOVEVQDYOYSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23FN2O4/c1-21(2,20(26)27)28-18-5-3-4-17(14-18)23-10-12-24(13-11-23)19(25)15-6-8-16(22)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate?
2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate has a molecular weight of 385.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22399430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).