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

C28H25ClFNO4 — CID 108683189

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClFNO4/c1-5-17-6-8-18(9-7-17)24-23(25(32)20-13-15(2)12-16(3)27(20)35-4)26(33)28(34)31(24)19-10-11-22(30)21(29)14-19/h6-14,24,32H,5H2,1-4H3/b25-23+
InChIKeyFDFCPQZHRLNWSK-WJTDDFOZSA-N
MW493.96 g/mol
LogP6.29
Rot. Bonds5

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

(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683189) has the molecular formula C28H25ClFNO4 and a molecular weight of 493.96 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108683189
Molecular FormulaC28H25ClFNO4
Molecular Weight493.96 g/mol
Exact Mass493.15
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClFNO4/c1-5-17-6-8-18(9-7-17)24-23(25(32)20-13-15(2)12-16(3)27(20)35-4)26(33)28(34)31(24)19-10-11-22(30)21(29)14-19/h6-14,24,32H,5H2,1-4H3/b25-23+
InChIKeyFDFCPQZHRLNWSK-WJTDDFOZSA-N
XLogP6.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.29
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-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683102
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683222
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
(4E)-1-(4-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683276
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683193
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710056
(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710665
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632751
(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602811
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665477
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 108710120
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616788

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108683189) is (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FDFCPQZHRLNWSK-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25ClFNO4/c1-5-17-6-8-18(9-7-17)24-23(25(32)20-13-15(2)12-16(3)27(20)35-4)26(33)28(34)31(24)19-10-11-22(30)21(29)14-19/h6-14,24,32H,5H2,1-4H3/b25-23+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 493.96 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).