(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H18F3NO5 — CID 6996630

IUPAC(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C25H18F3NO5/c1-34-19-12-15(10-11-18(19)30)21-20(22(31)14-6-3-2-4-7-14)23(32)24(33)29(21)17-9-5-8-16(13-17)25(26,27)28/h2-13,21,30-31H,1H3/t21-/m0/s1
InChIKeyVPNTVQAEQLHUDA-NRFANRHFSA-N
MW469.42 g/mol
LogP5.05
Rot. Bonds4

About (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 6996630) has the molecular formula C25H18F3NO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID6996630
Molecular FormulaC25H18F3NO5
Molecular Weight469.42 g/mol
Exact Mass469.11
IUPAC Name(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C25H18F3NO5/c1-34-19-12-15(10-11-18(19)30)21-20(22(31)14-6-3-2-4-7-14)23(32)24(33)29(21)17-9-5-8-16(13-17)25(26,27)28/h2-13,21,30-31H,1H3/t21-/m0/s1
InChIKeyVPNTVQAEQLHUDA-NRFANRHFSA-N
XLogP5.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5291868
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41032816
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5435305
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881611
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3321851
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669481
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680678
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679428

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 6996630) is (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1cc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is VPNTVQAEQLHUDA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18F3NO5/c1-34-19-12-15(10-11-18(19)30)21-20(22(31)14-6-3-2-4-7-14)23(32)24(33)29(21)17-9-5-8-16(13-17)25(26,27)28/h2-13,21,30-31H,1H3/t21-/m0/s1.
What are the key properties of (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 469.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6996630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).