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

C21H23FN2O5 — CID 1211606

IUPACmethyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O5/c1-27-17-7-8-18(21(26)28-2)19(13-17)29-14-20(25)24-11-9-23(10-12-24)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVOEZFUXDFFXSPM-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.35
Rot. Bonds6

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

methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate (PubChem CID 1211606) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
PubChem CID1211606
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O5/c1-27-17-7-8-18(21(26)28-2)19(13-17)29-14-20(25)24-11-9-23(10-12-24)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVOEZFUXDFFXSPM-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate?
The IUPAC name of methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate (CID 1211606) is methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate?
The canonical SMILES for methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate?
The InChIKey is VOEZFUXDFFXSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-27-17-7-8-18(21(26)28-2)19(13-17)29-14-20(25)24-11-9-23(10-12-24)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate?
methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate 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 methyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate is sourced from PubChem (CID 1211606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).