1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one

C26H28N2O5 — CID 73388012

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccccc4)cn3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H28N2O5/c1-26(2,30)17-32-21-11-10-20(15-23(21)31-3)28-14-13-22(25(28)29)33-24-12-9-19(16-27-24)18-7-5-4-6-8-18/h4-12,15-16,22,30H,13-14,17H2,1-3H3
InChIKeyZWXULPPQUZWHQV-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one (PubChem CID 73388012) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one
PubChem CID73388012
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccccc4)cn3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H28N2O5/c1-26(2,30)17-32-21-11-10-20(15-23(21)31-3)28-14-13-22(25(28)29)33-24-12-9-19(16-27-24)18-7-5-4-6-8-18/h4-12,15-16,22,30H,13-14,17H2,1-3H3
InChIKeyZWXULPPQUZWHQV-UHFFFAOYSA-N
XLogP4.09
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one (CID 73388012) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(-c4ccccc4)cn3)C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one?
The InChIKey is ZWXULPPQUZWHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-26(2,30)17-32-21-11-10-20(15-23(21)31-3)28-14-13-22(25(28)29)33-24-12-9-19(16-27-24)18-7-5-4-6-8-18/h4-12,15-16,22,30H,13-14,17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one has a molecular weight of 448.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-[(5-phenyl-2-pyridinyl)oxy]pyrrolidin-2-one is sourced from PubChem (CID 73388012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).