(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C27H24FNO5 — CID 108701445

IUPAC(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24FNO5/c1-33-21-13-10-19(16-22(21)34-2)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)15-14-17-8-11-20(28)12-9-17/h3-13,16,24,30H,14-15H2,1-2H3/b25-23-
InChIKeyDASWRHPGZQKTEW-BZZOAKBMSA-N
MW461.49 g/mol
LogP4.51
Rot. Bonds7

About (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108701445) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108701445
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24FNO5/c1-33-21-13-10-19(16-22(21)34-2)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)15-14-17-8-11-20(28)12-9-17/h3-13,16,24,30H,14-15H2,1-2H3/b25-23-
InChIKeyDASWRHPGZQKTEW-BZZOAKBMSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
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

(5R)-5-(3,4-dimethoxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1496352
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1496435
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580142
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1153373
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496559
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599477
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108701445) is (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCc2ccc(F)cc2)cc1OC.
What is the InChIKey of (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DASWRHPGZQKTEW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-33-21-13-10-19(16-22(21)34-2)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)15-14-17-8-11-20(28)12-9-17/h3-13,16,24,30H,14-15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).