(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H22ClNO6 — CID 108609476

IUPAC(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H22ClNO6/c1-13-5-7-15(11-18(13)26)27-22(20-9-6-14(2)33-20)21(24(29)25(27)30)23(28)17-12-16(31-3)8-10-19(17)32-4/h5-12,22,28H,1-4H3/b23-21-
InChIKeyMWDRTYBECAVFSW-LNVKXUELSA-N
MW467.91 g/mol
LogP5.19
Rot. Bonds5

About (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609476) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609476
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H22ClNO6/c1-13-5-7-15(11-18(13)26)27-22(20-9-6-14(2)33-20)21(24(29)25(27)30)23(28)17-12-16(31-3)8-10-19(17)32-4/h5-12,22,28H,1-4H3/b23-21-
InChIKeyMWDRTYBECAVFSW-LNVKXUELSA-N
XLogP5.19
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.19
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

(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609524
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658664
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659049
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608954
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658179
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609308
(4Z)-1-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658035
(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658992
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666937
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609425

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609476) is (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C)o2)c1.
What is the InChIKey of (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is MWDRTYBECAVFSW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-13-5-7-15(11-18(13)26)27-22(20-9-6-14(2)33-20)21(24(29)25(27)30)23(28)17-12-16(31-3)8-10-19(17)32-4/h5-12,22,28H,1-4H3/b23-21-.
What are the key properties of (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 467.91 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).