2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

C32H36N2O3 — CID 71667176

IUPAC2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3ccccc3OCc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C32H36N2O3/c35-29-13-14-31-27(28(29)22-33-19-15-25(16-20-33)34-17-7-2-8-18-34)21-32(37-31)26-11-5-6-12-30(26)36-23-24-9-3-1-4-10-24/h1,3-6,9-14,21,25,35H,2,7-8,15-20,22-23H2
InChIKeyIXCKMYXIWLDDNR-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.83
Rot. Bonds7

About 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol

2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (PubChem CID 71667176) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
PubChem CID71667176
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol
SMILESOc1ccc2oc(-c3ccccc3OCc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C32H36N2O3/c35-29-13-14-31-27(28(29)22-33-19-15-25(16-20-33)34-17-7-2-8-18-34)21-32(37-31)26-11-5-6-12-30(26)36-23-24-9-3-1-4-10-24/h1,3-6,9-14,21,25,35H,2,7-8,15-20,22-23H2
InChIKeyIXCKMYXIWLDDNR-UHFFFAOYSA-N
XLogP6.83
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The IUPAC name of 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol (CID 71667176) is 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol.
What is the SMILES notation for 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The canonical SMILES for 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is Oc1ccc2oc(-c3ccccc3OCc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
The InChIKey is IXCKMYXIWLDDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c35-29-13-14-31-27(28(29)22-33-19-15-25(16-20-33)34-17-7-2-8-18-34)21-32(37-31)26-11-5-6-12-30(26)36-23-24-9-3-1-4-10-24/h1,3-6,9-14,21,25,35H,2,7-8,15-20,22-23H2.
What are the key properties of 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol?
2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol has a molecular weight of 496.65 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxyphenyl)-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1-benzofuran-5-ol is sourced from PubChem (CID 71667176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).