1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one

C25H28N2O5 — CID 118282522

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-n4cccc4)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C25H28N2O5/c1-25(2,29)17-31-21-11-8-19(16-23(21)30-3)27-15-12-22(24(27)28)32-20-9-6-18(7-10-20)26-13-4-5-14-26/h4-11,13-14,16,22,29H,12,15,17H2,1-3H3
InChIKeyOVUHECQAYFQZEA-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.82
Rot. Bonds8

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one (PubChem CID 118282522) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one
PubChem CID118282522
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-n4cccc4)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C25H28N2O5/c1-25(2,29)17-31-21-11-8-19(16-23(21)30-3)27-15-12-22(24(27)28)32-20-9-6-18(7-10-20)26-13-4-5-14-26/h4-11,13-14,16,22,29H,12,15,17H2,1-3H3
InChIKeyOVUHECQAYFQZEA-UHFFFAOYSA-N
XLogP3.82
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.82
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-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one (CID 118282522) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(-n4cccc4)cc3)C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one?
The InChIKey is OVUHECQAYFQZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,29)17-31-21-11-8-19(16-23(21)30-3)27-15-12-22(24(27)28)32-20-9-6-18(7-10-20)26-13-4-5-14-26/h4-11,13-14,16,22,29H,12,15,17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.82, 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-(4-pyrrol-1-ylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 118282522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).