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

C26H20F3NO6 — CID 58045339

IUPAC5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C26H20F3NO6/c1-35-18-9-6-14(7-10-18)23(32)21-22(15-8-11-19(31)20(12-15)36-2)30(25(34)24(21)33)17-5-3-4-16(13-17)26(27,28)29/h3-13,21-22,31H,1-2H3
InChIKeyJHSACMRZYMBWDK-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.58
Rot. Bonds6

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

5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58045339) has the molecular formula C26H20F3NO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID58045339
Molecular FormulaC26H20F3NO6
Molecular Weight499.44 g/mol
Exact Mass499.12
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C26H20F3NO6/c1-35-18-9-6-14(7-10-18)23(32)21-22(15-8-11-19(31)20(12-15)36-2)30(25(34)24(21)33)17-5-3-4-16(13-17)26(27,28)29/h3-13,21-22,31H,1-2H3
InChIKeyJHSACMRZYMBWDK-UHFFFAOYSA-N
XLogP4.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 58045339) is 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is JHSACMRZYMBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO6/c1-35-18-9-6-14(7-10-18)23(32)21-22(15-8-11-19(31)20(12-15)36-2)30(25(34)24(21)33)17-5-3-4-16(13-17)26(27,28)29/h3-13,21-22,31H,1-2H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58045339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).