5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one

C23H28FNO3 — CID 69084262

IUPAC5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCCOc1ccc(CN2C(=O)C(C)CC2c2c(F)cccc2OCC)cc1
InChIInChI=1S/C23H28FNO3/c1-4-13-28-18-11-9-17(10-12-18)15-25-20(14-16(3)23(25)26)22-19(24)7-6-8-21(22)27-5-2/h6-12,16,20H,4-5,13-15H2,1-3H3
InChIKeyJAAHWDYPLVOEOZ-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.12
Rot. Bonds8

About 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one

5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 69084262) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID69084262
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCCOc1ccc(CN2C(=O)C(C)CC2c2c(F)cccc2OCC)cc1
InChIInChI=1S/C23H28FNO3/c1-4-13-28-18-11-9-17(10-12-18)15-25-20(14-16(3)23(25)26)22-19(24)7-6-8-21(22)27-5-2/h6-12,16,20H,4-5,13-15H2,1-3H3
InChIKeyJAAHWDYPLVOEOZ-UHFFFAOYSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one (CID 69084262) is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one is CCCOc1ccc(CN2C(=O)C(C)CC2c2c(F)cccc2OCC)cc1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is JAAHWDYPLVOEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-4-13-28-18-11-9-17(10-12-18)15-25-20(14-16(3)23(25)26)22-19(24)7-6-8-21(22)27-5-2/h6-12,16,20H,4-5,13-15H2,1-3H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 385.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 69084262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).