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

C26H26FN3O2 — CID 3021703

IUPAC3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-20-9-11-21(12-10-20)30-17-15-29(16-18-30)14-13-19-5-1-4-8-24(19)28-25-22-6-2-3-7-23(22)26(31)32-25/h1-12,25,28H,13-18H2
InChIKeyGTNJIINHRJEATC-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.47
Rot. Bonds6

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

3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 3021703) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID3021703
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-20-9-11-21(12-10-20)30-17-15-29(16-18-30)14-13-19-5-1-4-8-24(19)28-25-22-6-2-3-7-23(22)26(31)32-25/h1-12,25,28H,13-18H2
InChIKeyGTNJIINHRJEATC-UHFFFAOYSA-N
XLogP4.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (CID 3021703) is 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccccc2CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is GTNJIINHRJEATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-20-9-11-21(12-10-20)30-17-15-29(16-18-30)14-13-19-5-1-4-8-24(19)28-25-22-6-2-3-7-23(22)26(31)32-25/h1-12,25,28H,13-18H2.
What are the key properties of 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 431.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3021703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).