5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol

C22H21ClN2O2 — CID 167557528

IUPAC5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4Cl)cc3O)C2)nc1
InChIInChI=1S/C22H21ClN2O2/c1-15-6-9-22(24-13-15)27-17-10-11-25(14-17)20-8-7-16(12-21(20)26)18-4-2-3-5-19(18)23/h2-9,12-13,17,26H,10-11,14H2,1H3/t17-/m1/s1
InChIKeyAGEXOQCXSUWAOM-QGZVFWFLSA-N
MW380.88 g/mol
LogP5.07
Rot. Bonds4

About 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol

5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol (PubChem CID 167557528) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol
PubChem CID167557528
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4Cl)cc3O)C2)nc1
InChIInChI=1S/C22H21ClN2O2/c1-15-6-9-22(24-13-15)27-17-10-11-25(14-17)20-8-7-16(12-21(20)26)18-4-2-3-5-19(18)23/h2-9,12-13,17,26H,10-11,14H2,1H3/t17-/m1/s1
InChIKeyAGEXOQCXSUWAOM-QGZVFWFLSA-N
XLogP5.07
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol?
The IUPAC name of 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol (CID 167557528) is 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol is Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4Cl)cc3O)C2)nc1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol?
The InChIKey is AGEXOQCXSUWAOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-15-6-9-22(24-13-15)27-17-10-11-25(14-17)20-8-7-16(12-21(20)26)18-4-2-3-5-19(18)23/h2-9,12-13,17,26H,10-11,14H2,1H3/t17-/m1/s1.
What are the key properties of 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol?
5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol has a molecular weight of 380.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol is sourced from PubChem (CID 167557528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).