(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione

C24H17F3N2O3 — CID 44588757

IUPAC(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-7-17(12-18)15-32-20-11-5-6-16(13-20)14-21-22(30)28-29(23(21)31)19-9-2-1-3-10-19/h1-14H,15H2,(H,28,30)/b21-14+
InChIKeyHFFVHAAJKUYKNV-KGENOOAVSA-N
MW438.41 g/mol
LogP4.75
Rot. Bonds5

About (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 44588757) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID44588757
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-7-17(12-18)15-32-20-11-5-6-16(13-20)14-21-22(30)28-29(23(21)31)19-9-2-1-3-10-19/h1-14H,15H2,(H,28,30)/b21-14+
InChIKeyHFFVHAAJKUYKNV-KGENOOAVSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione (CID 44588757) is (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is HFFVHAAJKUYKNV-KGENOOAVSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-7-17(12-18)15-32-20-11-5-6-16(13-20)14-21-22(30)28-29(23(21)31)19-9-2-1-3-10-19/h1-14H,15H2,(H,28,30)/b21-14+.
What are the key properties of (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 438.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-phenyl-4-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 44588757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).