benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

C27H27FN2O4 — CID 22264627

IUPACbenzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN2O4/c28-23-12-10-21(11-13-23)18-29-14-16-30(17-15-29)26(31)20-33-25-9-5-4-8-24(25)27(32)34-19-22-6-2-1-3-7-22/h1-13H,14-20H2
InChIKeyOIXICHAIWKRSJI-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.91
Rot. Bonds8

About benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264627) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264627
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Namebenzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN2O4/c28-23-12-10-21(11-13-23)18-29-14-16-30(17-15-29)26(31)20-33-25-9-5-4-8-24(25)27(32)34-19-22-6-2-1-3-7-22/h1-13H,14-20H2
InChIKeyOIXICHAIWKRSJI-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264627) is benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is O=C(OCc1ccccc1)c1ccccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is OIXICHAIWKRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c28-23-12-10-21(11-13-23)18-29-14-16-30(17-15-29)26(31)20-33-25-9-5-4-8-24(25)27(32)34-19-22-6-2-1-3-7-22/h1-13H,14-20H2.
What are the key properties of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 462.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).