4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one

C18H23F2NO3 — CID 162582963

IUPAC4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCOc1cc(OC)ccc1CN1CC(CCC=C(F)F)CC1=O
InChIInChI=1S/C18H23F2NO3/c1-3-24-16-10-15(23-2)8-7-14(16)12-21-11-13(9-18(21)22)5-4-6-17(19)20/h6-8,10,13H,3-5,9,11-12H2,1-2H3
InChIKeyTWDNFLQCFCXATQ-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.00
Rot. Bonds8

About 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one

4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 162582963) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID162582963
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCOc1cc(OC)ccc1CN1CC(CCC=C(F)F)CC1=O
InChIInChI=1S/C18H23F2NO3/c1-3-24-16-10-15(23-2)8-7-14(16)12-21-11-13(9-18(21)22)5-4-6-17(19)20/h6-8,10,13H,3-5,9,11-12H2,1-2H3
InChIKeyTWDNFLQCFCXATQ-UHFFFAOYSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 162582963) is 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one is CCOc1cc(OC)ccc1CN1CC(CCC=C(F)F)CC1=O.
What is the InChIKey of 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is TWDNFLQCFCXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-3-24-16-10-15(23-2)8-7-14(16)12-21-11-13(9-18(21)22)5-4-6-17(19)20/h6-8,10,13H,3-5,9,11-12H2,1-2H3.
What are the key properties of 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 339.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 162582963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).