5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one

C19H24F3NO3 — CID 68638458

IUPAC5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one
SMILESCCC1=C(OCC(F)(F)F)C(=O)C(Cc2c(CC)cccc2OC)N1C
InChIInChI=1S/C19H24F3NO3/c1-5-12-8-7-9-16(25-4)13(12)10-15-17(24)18(14(6-2)23(15)3)26-11-19(20,21)22/h7-9,15H,5-6,10-11H2,1-4H3
InChIKeyLXYJPOTUOFCINF-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.88
Rot. Bonds7

About 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one

5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one (PubChem CID 68638458) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one.

Molecular Properties

Compound Name5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one
PubChem CID68638458
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one
SMILESCCC1=C(OCC(F)(F)F)C(=O)C(Cc2c(CC)cccc2OC)N1C
InChIInChI=1S/C19H24F3NO3/c1-5-12-8-7-9-16(25-4)13(12)10-15-17(24)18(14(6-2)23(15)3)26-11-19(20,21)22/h7-9,15H,5-6,10-11H2,1-4H3
InChIKeyLXYJPOTUOFCINF-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one?
The IUPAC name of 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one (CID 68638458) is 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one.
What is the SMILES notation for 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one?
The canonical SMILES for 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one is CCC1=C(OCC(F)(F)F)C(=O)C(Cc2c(CC)cccc2OC)N1C.
What is the InChIKey of 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one?
The InChIKey is LXYJPOTUOFCINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-5-12-8-7-9-16(25-4)13(12)10-15-17(24)18(14(6-2)23(15)3)26-11-19(20,21)22/h7-9,15H,5-6,10-11H2,1-4H3.
What are the key properties of 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one?
5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one has a molecular weight of 371.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(2-ethyl-6-methoxyphenyl)methyl]-1-methyl-4-(2,2,2-trifluoroethoxy)-2H-pyrrol-3-one is sourced from PubChem (CID 68638458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).