(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

C26H21ClFNO6 — CID 108679110

IUPAC(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H21ClFNO6/c1-33-17-9-11-20(34-2)18(13-17)24(30)22-23(14-4-6-15(28)7-5-14)29(26(32)25(22)31)16-8-10-21(35-3)19(27)12-16/h4-13,23,30H,1-3H3/b24-22+
InChIKeyZQKHRBQCRSZPQP-ZNTNEXAZSA-N
MW497.91 g/mol
LogP5.13
Rot. Bonds6

About (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108679110) has the molecular formula C26H21ClFNO6 and a molecular weight of 497.91 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108679110
Molecular FormulaC26H21ClFNO6
Molecular Weight497.91 g/mol
Exact Mass497.10
IUPAC Name(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H21ClFNO6/c1-33-17-9-11-20(34-2)18(13-17)24(30)22-23(14-4-6-15(28)7-5-14)29(26(32)25(22)31)16-8-10-21(35-3)19(27)12-16/h4-13,23,30H,1-3H3/b24-22+
InChIKeyZQKHRBQCRSZPQP-ZNTNEXAZSA-N
XLogP5.13
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.91
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108706005
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669988
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577069
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679186
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679173
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665981

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108679110) is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(F)cc2)c1.
What is the InChIKey of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is ZQKHRBQCRSZPQP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21ClFNO6/c1-33-17-9-11-20(34-2)18(13-17)24(30)22-23(14-4-6-15(28)7-5-14)29(26(32)25(22)31)16-8-10-21(35-3)19(27)12-16/h4-13,23,30H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 497.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).