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

C18H13F3N2O3 — CID 1108397

IUPAC(4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-14-7-2-4-11(8-14)9-15-16(24)22-23(17(15)25)13-6-3-5-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,24)/b15-9+
InChIKeyFMHJIEZMUDPIGD-OQLLNIDSSA-N
MW362.31 g/mol
LogP3.18
Rot. Bonds3

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

(4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (PubChem CID 1108397) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
PubChem CID1108397
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name(4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-14-7-2-4-11(8-14)9-15-16(24)22-23(17(15)25)13-6-3-5-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,24)/b15-9+
InChIKeyFMHJIEZMUDPIGD-OQLLNIDSSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.18
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)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (CID 1108397) is (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is COc1cccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is FMHJIEZMUDPIGD-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-26-14-7-2-4-11(8-14)9-15-16(24)22-23(17(15)25)13-6-3-5-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,24)/b15-9+.
What are the key properties of (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
(4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 362.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 1108397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).