1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

C26H27NO5S — CID 73291734

IUPAC1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C26H27NO5S/c1-19-18-22(10-13-24(19)31-16-17-33(2,29)30)27-15-14-25(26(27)28)32-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-13,18,25H,14-17H2,1-2H3
InChIKeyFNCUHIWLQCDGMI-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.27
Rot. Bonds8

About 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 73291734) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID73291734
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C26H27NO5S/c1-19-18-22(10-13-24(19)31-16-17-33(2,29)30)27-15-14-25(26(27)28)32-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-13,18,25H,14-17H2,1-2H3
InChIKeyFNCUHIWLQCDGMI-UHFFFAOYSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 73291734) is 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is Cc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCS(C)(=O)=O.
What is the InChIKey of 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is FNCUHIWLQCDGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-19-18-22(10-13-24(19)31-16-17-33(2,29)30)27-15-14-25(26(27)28)32-23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-13,18,25H,14-17H2,1-2H3.
What are the key properties of 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 465.57 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-methylsulfonylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 73291734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).