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

C23H18ClNO5 — CID 108653751

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccco2)cc1Cl
InChIInChI=1S/C23H18ClNO5/c1-13-5-3-6-15(11-13)25-20(18-7-4-10-30-18)19(22(27)23(25)28)21(26)14-8-9-17(29-2)16(24)12-14/h3-12,20,26H,1-2H3/b21-19-
InChIKeyIRWWIRMUMFYDDD-VZCXRCSSSA-N
MW423.85 g/mol
LogP4.88
Rot. Bonds4

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

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108653751) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108653751
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccco2)cc1Cl
InChIInChI=1S/C23H18ClNO5/c1-13-5-3-6-15(11-13)25-20(18-7-4-10-30-18)19(22(27)23(25)28)21(26)14-8-9-17(29-2)16(24)12-14/h3-12,20,26H,1-2H3/b21-19-
InChIKeyIRWWIRMUMFYDDD-VZCXRCSSSA-N
XLogP4.88
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.88
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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685542
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652620
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655664
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654808
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711894
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655120
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655376
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653730
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108653751) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccco2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IRWWIRMUMFYDDD-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-13-5-3-6-15(11-13)25-20(18-7-4-10-30-18)19(22(27)23(25)28)21(26)14-8-9-17(29-2)16(24)12-14/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 423.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).