(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H22Cl2FNO4 — CID 108680026

IUPAC(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C27H22Cl2FNO4/c1-3-11-35-22-10-8-17(12-15(22)2)25(32)23-24(16-7-9-20(28)21(29)13-16)31(27(34)26(23)33)19-6-4-5-18(30)14-19/h4-10,12-14,24,32H,3,11H2,1-2H3/b25-23-
InChIKeyOMXCIFYISZYZIS-BZZOAKBMSA-N
MW514.38 g/mol
LogP6.86
Rot. Bonds6

About (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108680026) has the molecular formula C27H22Cl2FNO4 and a molecular weight of 514.38 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108680026
Molecular FormulaC27H22Cl2FNO4
Molecular Weight514.38 g/mol
Exact Mass513.09
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C27H22Cl2FNO4/c1-3-11-35-22-10-8-17(12-15(22)2)25(32)23-24(16-7-9-20(28)21(29)13-16)31(27(34)26(23)33)19-6-4-5-18(30)14-19/h4-10,12-14,24,32H,3,11H2,1-2H3/b25-23-
InChIKeyOMXCIFYISZYZIS-BZZOAKBMSA-N
XLogP6.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 56.86
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-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601324
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711757
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598395
(4E)-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601151
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642524
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679992
(4Z)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680109
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717095

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108680026) is (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OMXCIFYISZYZIS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22Cl2FNO4/c1-3-11-35-22-10-8-17(12-15(22)2)25(32)23-24(16-7-9-20(28)21(29)13-16)31(27(34)26(23)33)19-6-4-5-18(30)14-19/h4-10,12-14,24,32H,3,11H2,1-2H3/b25-23-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 514.38 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).