ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate

C23H27FN2O4 — CID 134786383

IUPACethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1cccc(N2CCN(C(=O)c3ccccc3F)CC2)c1)OC
InChIInChI=1S/C23H27FN2O4/c1-3-30-23(28)21(29-2)16-17-7-6-8-18(15-17)25-11-13-26(14-12-25)22(27)19-9-4-5-10-20(19)24/h4-10,15,21H,3,11-14,16H2,1-2H3
InChIKeySBZPTONRRQJXER-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate

ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate (PubChem CID 134786383) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate
PubChem CID134786383
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nameethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1cccc(N2CCN(C(=O)c3ccccc3F)CC2)c1)OC
InChIInChI=1S/C23H27FN2O4/c1-3-30-23(28)21(29-2)16-17-7-6-8-18(15-17)25-11-13-26(14-12-25)22(27)19-9-4-5-10-20(19)24/h4-10,15,21H,3,11-14,16H2,1-2H3
InChIKeySBZPTONRRQJXER-UHFFFAOYSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate?
The IUPAC name of ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate (CID 134786383) is ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate.
What is the SMILES notation for ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate?
The canonical SMILES for ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate is CCOC(=O)C(Cc1cccc(N2CCN(C(=O)c3ccccc3F)CC2)c1)OC.
What is the InChIKey of ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate?
The InChIKey is SBZPTONRRQJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-30-23(28)21(29-2)16-17-7-6-8-18(15-17)25-11-13-26(14-12-25)22(27)19-9-4-5-10-20(19)24/h4-10,15,21H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate?
ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate has a molecular weight of 414.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate is sourced from PubChem (CID 134786383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).