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

C26H21ClFNO4 — CID 108602811

IUPAC(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C26H21ClFNO4/c1-14-12-15(2)25(33-3)19(13-14)23(30)21-22(18-6-4-5-7-20(18)28)29(26(32)24(21)31)17-10-8-16(27)9-11-17/h4-13,22,30H,1-3H3/b23-21+
InChIKeyTZZHWPXESNLMTL-XTQSDGFTSA-N
MW465.91 g/mol
LogP5.73
Rot. Bonds4

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

(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108602811) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108602811
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C26H21ClFNO4/c1-14-12-15(2)25(33-3)19(13-14)23(30)21-22(18-6-4-5-7-20(18)28)29(26(32)24(21)31)17-10-8-16(27)9-11-17/h4-13,22,30H,1-3H3/b23-21+
InChIKeyTZZHWPXESNLMTL-XTQSDGFTSA-N
XLogP5.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.73
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

(4E)-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680587
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644887
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618602
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710665
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108644959
(4Z)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602832
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616702
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711796
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683189
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644662
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677444

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108602811) is (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccccc1F.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is TZZHWPXESNLMTL-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-14-12-15(2)25(33-3)19(13-14)23(30)21-22(18-6-4-5-7-20(18)28)29(26(32)24(21)31)17-10-8-16(27)9-11-17/h4-13,22,30H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 465.91 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108602811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).