1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol

C22H27NO4 — CID 22628413

IUPAC1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CC2(O)CCN(CC3Cc4cc(O)ccc4O3)CC2)cc1
InChIInChI=1S/C22H27NO4/c1-26-19-5-2-16(3-6-19)14-22(25)8-10-23(11-9-22)15-20-13-17-12-18(24)4-7-21(17)27-20/h2-7,12,20,24-25H,8-11,13-15H2,1H3
InChIKeyZIQJYZOAETULGR-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.77
Rot. Bonds5

About 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol

1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol (PubChem CID 22628413) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol
PubChem CID22628413
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CC2(O)CCN(CC3Cc4cc(O)ccc4O3)CC2)cc1
InChIInChI=1S/C22H27NO4/c1-26-19-5-2-16(3-6-19)14-22(25)8-10-23(11-9-22)15-20-13-17-12-18(24)4-7-21(17)27-20/h2-7,12,20,24-25H,8-11,13-15H2,1H3
InChIKeyZIQJYZOAETULGR-UHFFFAOYSA-N
XLogP2.77
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol (CID 22628413) is 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol is COc1ccc(CC2(O)CCN(CC3Cc4cc(O)ccc4O3)CC2)cc1.
What is the InChIKey of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is ZIQJYZOAETULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-19-5-2-16(3-6-19)14-22(25)8-10-23(11-9-22)15-20-13-17-12-18(24)4-7-21(17)27-20/h2-7,12,20,24-25H,8-11,13-15H2,1H3.
What are the key properties of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol?
1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 369.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 22628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).