(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

C27H24FNO4 — CID 108600891

IUPAC(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-11-16(2)13-21(12-15)29-24(18-5-8-20(28)9-6-18)23(26(31)27(29)32)25(30)19-7-10-22(33-4)17(3)14-19/h5-14,24,30H,1-4H3/b25-23-
InChIKeyICWNDFOJDCDVDR-BZZOAKBMSA-N
MW445.49 g/mol
LogP5.39
Rot. Bonds4

About (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108600891) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108600891
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-11-16(2)13-21(12-15)29-24(18-5-8-20(28)9-6-18)23(26(31)27(29)32)25(30)19-7-10-22(33-4)17(3)14-19/h5-14,24,30H,1-4H3/b25-23-
InChIKeyICWNDFOJDCDVDR-BZZOAKBMSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.39
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

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638130
[4-[(3Z)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687570
(4Z)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680109
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578730
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638178
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638195
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576212
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632535
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4271988
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98345480
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711840

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108600891) is (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(F)cc2)cc1C.
What is the InChIKey of (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ICWNDFOJDCDVDR-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-15-11-16(2)13-21(12-15)29-24(18-5-8-20(28)9-6-18)23(26(31)27(29)32)25(30)19-7-10-22(33-4)17(3)14-19/h5-14,24,30H,1-4H3/b25-23-.
What are the key properties of (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).