(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate

C22H21NO5 — CID 10595874

IUPAC(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate
SMILESCC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2occc12
InChIInChI=1S/C22H21NO5/c1-14(24)28-21-16-10-13-27-22(16)20(26)17(18(21)23-11-6-3-7-12-23)19(25)15-8-4-2-5-9-15/h2,4-5,8-10,13,26H,3,6-7,11-12H2,1H3
InChIKeyZTUXHDHBBYEFMJ-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.28
Rot. Bonds4

About (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate

(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate (PubChem CID 10595874) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate
PubChem CID10595874
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate
SMILESCC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2occc12
InChIInChI=1S/C22H21NO5/c1-14(24)28-21-16-10-13-27-22(16)20(26)17(18(21)23-11-6-3-7-12-23)19(25)15-8-4-2-5-9-15/h2,4-5,8-10,13,26H,3,6-7,11-12H2,1H3
InChIKeyZTUXHDHBBYEFMJ-UHFFFAOYSA-N
XLogP4.28
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate?
The IUPAC name of (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate (CID 10595874) is (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate.
What is the SMILES notation for (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate?
The canonical SMILES for (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate is CC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2occc12.
What is the InChIKey of (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate?
The InChIKey is ZTUXHDHBBYEFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(24)28-21-16-10-13-27-22(16)20(26)17(18(21)23-11-6-3-7-12-23)19(25)15-8-4-2-5-9-15/h2,4-5,8-10,13,26H,3,6-7,11-12H2,1H3.
What are the key properties of (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate?
(6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate has a molecular weight of 379.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyl-7-hydroxy-5-piperidin-1-yl-1-benzofuran-4-yl) acetate is sourced from PubChem (CID 10595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).