4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one

C26H33NO4S — CID 69348807

IUPAC4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCSc3ccc(C(C)C)cc3)C2)cc1OC1CCCO1
InChIInChI=1S/C26H33NO4S/c1-18(2)19-6-9-22(10-7-19)32-14-12-27-17-21(16-25(27)28)20-8-11-23(29-3)24(15-20)31-26-5-4-13-30-26/h6-11,15,18,21,26H,4-5,12-14,16-17H2,1-3H3
InChIKeyDZQSQTZYYPNZEU-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.44
Rot. Bonds9

About 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one

4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one (PubChem CID 69348807) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one
PubChem CID69348807
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCSc3ccc(C(C)C)cc3)C2)cc1OC1CCCO1
InChIInChI=1S/C26H33NO4S/c1-18(2)19-6-9-22(10-7-19)32-14-12-27-17-21(16-25(27)28)20-8-11-23(29-3)24(15-20)31-26-5-4-13-30-26/h6-11,15,18,21,26H,4-5,12-14,16-17H2,1-3H3
InChIKeyDZQSQTZYYPNZEU-UHFFFAOYSA-N
XLogP5.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one (CID 69348807) is 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one is COc1ccc(C2CC(=O)N(CCSc3ccc(C(C)C)cc3)C2)cc1OC1CCCO1.
What is the InChIKey of 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one?
The InChIKey is DZQSQTZYYPNZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-18(2)19-6-9-22(10-7-19)32-14-12-27-17-21(16-25(27)28)20-8-11-23(29-3)24(15-20)31-26-5-4-13-30-26/h6-11,15,18,21,26H,4-5,12-14,16-17H2,1-3H3.
What are the key properties of 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one?
4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one has a molecular weight of 455.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 69348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).