3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

C20H16F3NO5 — CID 110581418

IUPAC3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C20H16F3NO5/c1-28-14-7-6-12(9-15(14)29-2)16-17(25)19(27)24(18(16)26)10-11-4-3-5-13(8-11)20(21,22)23/h3-9,25H,10H2,1-2H3
InChIKeyBQRXKEVJPDQBFI-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.56
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 110581418) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID110581418
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C20H16F3NO5/c1-28-14-7-6-12(9-15(14)29-2)16-17(25)19(27)24(18(16)26)10-11-4-3-5-13(8-11)20(21,22)23/h3-9,25H,10H2,1-2H3
InChIKeyBQRXKEVJPDQBFI-UHFFFAOYSA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110583268
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110581416
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110581509
3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110558412
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110597215

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (CID 110581418) is 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is COc1ccc(C2=C(O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is BQRXKEVJPDQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-28-14-7-6-12(9-15(14)29-2)16-17(25)19(27)24(18(16)26)10-11-4-3-5-13(8-11)20(21,22)23/h3-9,25H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 407.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110581418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).