3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C20H19FN2O3 — CID 4268075

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H19FN2O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)19(24)13-18-16-3-1-2-4-17(16)20(25)26-18/h1-8,18H,9-13H2
InChIKeyPLNAWWDLEMEBGI-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.78
Rot. Bonds3

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 4268075) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID4268075
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H19FN2O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)19(24)13-18-16-3-1-2-4-17(16)20(25)26-18/h1-8,18H,9-13H2
InChIKeyPLNAWWDLEMEBGI-UHFFFAOYSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 4268075) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is O=C1OC(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is PLNAWWDLEMEBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)19(24)13-18-16-3-1-2-4-17(16)20(25)26-18/h1-8,18H,9-13H2.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 354.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 4268075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).