5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one

C25H23NO5 — CID 71516843

IUPAC5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc5c(c4)COC5=O)CC3)ccc21
InChIInChI=1S/C25H23NO5/c27-23(13-18-4-6-22-20(12-18)15-31-25(22)29)26-9-7-16(8-10-26)1-2-17-3-5-21-19(11-17)14-30-24(21)28/h1-6,11-12,16H,7-10,13-15H2/b2-1+
InChIKeyXCRQRARPWMIIPL-OWOJBTEDSA-N
MW417.46 g/mol
LogP3.52
Rot. Bonds4

About 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 71516843) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID71516843
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc5c(c4)COC5=O)CC3)ccc21
InChIInChI=1S/C25H23NO5/c27-23(13-18-4-6-22-20(12-18)15-31-25(22)29)26-9-7-16(8-10-26)1-2-17-3-5-21-19(11-17)14-30-24(21)28/h1-6,11-12,16H,7-10,13-15H2/b2-1+
InChIKeyXCRQRARPWMIIPL-OWOJBTEDSA-N
XLogP3.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 71516843) is 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc5c(c4)COC5=O)CC3)ccc21.
What is the InChIKey of 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is XCRQRARPWMIIPL-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H23NO5/c27-23(13-18-4-6-22-20(12-18)15-31-25(22)29)26-9-7-16(8-10-26)1-2-17-3-5-21-19(11-17)14-30-24(21)28/h1-6,11-12,16H,7-10,13-15H2/b2-1+.
What are the key properties of 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 417.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 71516843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).