(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C27H21F4NO4 — CID 108680746

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccccc2F)c1
InChIInChI=1S/C27H21F4NO4/c1-2-14-36-19-7-5-6-16(15-19)24(33)22-23(20-8-3-4-9-21(20)28)32(26(35)25(22)34)18-12-10-17(11-13-18)27(29,30)31/h3-13,15,23,33H,2,14H2,1H3/b24-22+
InChIKeyZDQORPORZGHKSR-ZNTNEXAZSA-N
MW499.46 g/mol
LogP6.26
Rot. Bonds6

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108680746) has the molecular formula C27H21F4NO4 and a molecular weight of 499.46 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108680746
Molecular FormulaC27H21F4NO4
Molecular Weight499.46 g/mol
Exact Mass499.14
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccccc2F)c1
InChIInChI=1S/C27H21F4NO4/c1-2-14-36-19-7-5-6-16(15-19)24(33)22-23(20-8-3-4-9-21(20)28)32(26(35)25(22)34)18-12-10-17(11-13-18)27(29,30)31/h3-13,15,23,33H,2,14H2,1H3/b24-22+
InChIKeyZDQORPORZGHKSR-ZNTNEXAZSA-N
XLogP6.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680747
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679448
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680666
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679449
(4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680667
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651042
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593072
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3377928
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208115
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638337

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108680746) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ZDQORPORZGHKSR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21F4NO4/c1-2-14-36-19-7-5-6-16(15-19)24(33)22-23(20-8-3-4-9-21(20)28)32(26(35)25(22)34)18-12-10-17(11-13-18)27(29,30)31/h3-13,15,23,33H,2,14H2,1H3/b24-22+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).