methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate

C23H23NO4 — CID 142469806

IUPACmethyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H23NO4/c1-15(25)24-12-10-17(11-13-24)22-21(16-6-4-3-5-7-16)19-14-18(23(26)27-2)8-9-20(19)28-22/h3-9,14,17H,10-13H2,1-2H3
InChIKeyJMMYVNLNTZLSEI-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.61
Rot. Bonds3

About methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate

methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate (PubChem CID 142469806) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate
PubChem CID142469806
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H23NO4/c1-15(25)24-12-10-17(11-13-24)22-21(16-6-4-3-5-7-16)19-14-18(23(26)27-2)8-9-20(19)28-22/h3-9,14,17H,10-13H2,1-2H3
InChIKeyJMMYVNLNTZLSEI-UHFFFAOYSA-N
XLogP4.61
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(1-acetylpiperidin-4-yl)-1-benzofuran-3-yl]phenyl]acetamide
CID 142469804
methyl 2-cyclopropyl-1-methyl-3-phenylindole-5-carboxylate
CID 155934654
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 9-(1-acetylpiperidin-4-yl)carbazole-2-carboxylate
CID 59626440
methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate
CID 10041617
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
CID 58494549
methyl 4-[(1-acetylpiperidin-4-yl)amino]benzoate
CID 43774274
3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
CID 11417906
methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
CID 156503323
methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate
CID 102028797
methyl 9-(oxan-4-yl)carbazole-3-carboxylate
CID 59626411

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate (CID 142469806) is methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1.
What is the InChIKey of methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate?
The InChIKey is JMMYVNLNTZLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15(25)24-12-10-17(11-13-24)22-21(16-6-4-3-5-7-16)19-14-18(23(26)27-2)8-9-20(19)28-22/h3-9,14,17H,10-13H2,1-2H3.
What are the key properties of methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate?
methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetylpiperidin-4-yl)-3-phenyl-1-benzofuran-5-carboxylate is sourced from PubChem (CID 142469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).