2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol

C25H27ClN2O3 — CID 156815413

About 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol

2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol (PubChem CID 156815413) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
• PubChem CID: 156815413
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
• SMILES: Cc1ccc(C(O)c2ccc(N3CCC(Oc4ncccc4Cl)C3)c(CCO)c2)cc1
• InChI: InChI=1S/C25H27ClN2O3/c1-17-4-6-18(7-5-17)24(30)20-8-9-23(19(15-20)11-14-29)28-13-10-21(16-28)31-25-22(26)3-2-12-27-25/h2-9,12,15,21,24,29-30H,10-11,13-14,16H2,1H3
• InChIKey: ZZUBEBQECOJTSX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol?

The IUPAC name of 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol (CID 156815413) is 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol.

What is the SMILES notation for 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol?

The canonical SMILES for 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol is Cc1ccc(C(O)c2ccc(N3CCC(Oc4ncccc4Cl)C3)c(CCO)c2)cc1.

What is the InChIKey of 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol?

The InChIKey is ZZUBEBQECOJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-17-4-6-18(7-5-17)24(30)20-8-9-23(19(15-20)11-14-29)28-13-10-21(16-28)31-25-22(26)3-2-12-27-25/h2-9,12,15,21,24,29-30H,10-11,13-14,16H2,1H3.

What are the key properties of 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol?

2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol has a molecular weight of 438.96 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol is sourced from PubChem (CID 156815413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).