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

C21H24ClNO3 — CID 142627477

IUPAC4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol
SMILESOc1ccc2c(c1)CC(CN1CCC(O)([C@@H](Cl)c3ccccc3)CC1)O2
InChIInChI=1S/C21H24ClNO3/c22-20(15-4-2-1-3-5-15)21(25)8-10-23(11-9-21)14-18-13-16-12-17(24)6-7-19(16)26-18/h1-7,12,18,20,24-25H,8-11,13-14H2/t18?,20-/m0/s1
InChIKeyFFCZOOZKVKGMNQ-IJHRGXPZSA-N
MW373.88 g/mol
LogP3.50
Rot. Bonds4

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

4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol (PubChem CID 142627477) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol
PubChem CID142627477
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol
SMILESOc1ccc2c(c1)CC(CN1CCC(O)([C@@H](Cl)c3ccccc3)CC1)O2
InChIInChI=1S/C21H24ClNO3/c22-20(15-4-2-1-3-5-15)21(25)8-10-23(11-9-21)14-18-13-16-12-17(24)6-7-19(16)26-18/h1-7,12,18,20,24-25H,8-11,13-14H2/t18?,20-/m0/s1
InChIKeyFFCZOOZKVKGMNQ-IJHRGXPZSA-N
XLogP3.50
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol?
The IUPAC name of 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol (CID 142627477) is 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol is Oc1ccc2c(c1)CC(CN1CCC(O)([C@@H](Cl)c3ccccc3)CC1)O2.
What is the InChIKey of 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol?
The InChIKey is FFCZOOZKVKGMNQ-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H24ClNO3/c22-20(15-4-2-1-3-5-15)21(25)8-10-23(11-9-21)14-18-13-16-12-17(24)6-7-19(16)26-18/h1-7,12,18,20,24-25H,8-11,13-14H2/t18?,20-/m0/s1.
What are the key properties of 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol?
4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol has a molecular weight of 373.88 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-chloro(phenyl)methyl]-1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 142627477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).