[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate

C27H25NO3 — CID 57013970

IUPAC[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(C2CCCN(Cc3occ4ccccc34)C2)c1)c1ccccc1
InChIInChI=1S/C27H25NO3/c29-27(20-8-2-1-3-9-20)31-24-13-6-11-21(16-24)22-12-7-15-28(17-22)18-26-25-14-5-4-10-23(25)19-30-26/h1-6,8-11,13-14,16,19,22H,7,12,15,17-18H2
InChIKeyPKGLROIJTMFTEO-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.03
Rot. Bonds5

About [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate

[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate (PubChem CID 57013970) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate
PubChem CID57013970
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(C2CCCN(Cc3occ4ccccc34)C2)c1)c1ccccc1
InChIInChI=1S/C27H25NO3/c29-27(20-8-2-1-3-9-20)31-24-13-6-11-21(16-24)22-12-7-15-28(17-22)18-26-25-14-5-4-10-23(25)19-30-26/h1-6,8-11,13-14,16,19,22H,7,12,15,17-18H2
InChIKeyPKGLROIJTMFTEO-UHFFFAOYSA-N
XLogP6.03
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate?
The IUPAC name of [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate (CID 57013970) is [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate.
What is the SMILES notation for [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate?
The canonical SMILES for [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate is O=C(Oc1cccc(C2CCCN(Cc3occ4ccccc34)C2)c1)c1ccccc1.
What is the InChIKey of [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate?
The InChIKey is PKGLROIJTMFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c29-27(20-8-2-1-3-9-20)31-24-13-6-11-21(16-24)22-12-7-15-28(17-22)18-26-25-14-5-4-10-23(25)19-30-26/h1-6,8-11,13-14,16,19,22H,7,12,15,17-18H2.
What are the key properties of [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate?
[3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate has a molecular weight of 411.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-benzofuran-1-ylmethyl)piperidin-3-yl]phenyl] benzoate is sourced from PubChem (CID 57013970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).