3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione

C13H11F2NO3 — CID 77040399

IUPAC3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2NO3/c1-7(10-6-11(17)16-12(10)18)8-2-4-9(5-3-8)19-13(14)15/h2-5,13H,6H2,1H3,(H,16,17,18)
InChIKeyMVJGPVMFQNEIKY-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.11
Rot. Bonds3

About 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione

3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione (PubChem CID 77040399) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione
PubChem CID77040399
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2NO3/c1-7(10-6-11(17)16-12(10)18)8-2-4-9(5-3-8)19-13(14)15/h2-5,13H,6H2,1H3,(H,16,17,18)
InChIKeyMVJGPVMFQNEIKY-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-phenylphenyl)ethylidene]pyrrolidine-2,5-dione
CID 77039972
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
8-[4-(difluoromethoxy)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90653687
9-[4-(difluoromethoxy)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631631
3-[4-(difluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 103935816
4-oxopentyl 4-(difluoromethoxy)benzoate
CID 78845641
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 18091292
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione (CID 77040399) is 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione is CC(=C1CC(=O)NC1=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione?
The InChIKey is MVJGPVMFQNEIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-7(10-6-11(17)16-12(10)18)8-2-4-9(5-3-8)19-13(14)15/h2-5,13H,6H2,1H3,(H,16,17,18).
What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione?
3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione has a molecular weight of 267.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)phenyl]ethylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77040399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).