(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108658179

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H22ClNO5/c1-13-9-14(2)11-16(10-13)27-22(20-8-5-15(3)32-20)21(24(29)25(27)30)23(28)18-12-17(31-4)6-7-19(18)26/h5-12,22,28H,1-4H3/b23-21+
InChIKeyJJEHIMYJFVHNPQ-XTQSDGFTSA-N
MW451.91 g/mol
LogP5.49
Rot. Bonds4

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658179) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108658179
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H22ClNO5/c1-13-9-14(2)11-16(10-13)27-22(20-8-5-15(3)32-20)21(24(29)25(27)30)23(28)18-12-17(31-4)6-7-19(18)26/h5-12,22,28H,1-4H3/b23-21+
InChIKeyJJEHIMYJFVHNPQ-XTQSDGFTSA-N
XLogP5.49
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658133
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659049
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657746
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658143
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658151
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
CID 108710176
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659016
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658664
(4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658173
(4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686233

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658179) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JJEHIMYJFVHNPQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-13-9-14(2)11-16(10-13)27-22(20-8-5-15(3)32-20)21(24(29)25(27)30)23(28)18-12-17(31-4)6-7-19(18)26/h5-12,22,28H,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).