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

C24H19ClFNO4 — CID 108609315

IUPAC(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H19ClFNO4/c1-12-4-5-13(2)16(10-12)22(28)20-21(19-9-6-14(3)31-19)27(24(30)23(20)29)15-7-8-18(26)17(25)11-15/h4-11,21,28H,1-3H3/b22-20-
InChIKeyAANPPZYEZQCPAU-XDOYNYLZSA-N
MW439.87 g/mol
LogP5.62
Rot. Bonds3

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

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609315) has the molecular formula C24H19ClFNO4 and a molecular weight of 439.87 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609315
Molecular FormulaC24H19ClFNO4
Molecular Weight439.87 g/mol
Exact Mass439.10
IUPAC Name(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H19ClFNO4/c1-12-4-5-13(2)16(10-12)22(28)20-21(19-9-6-14(3)31-19)27(24(30)23(20)29)15-7-8-18(26)17(25)11-15/h4-11,21,28H,1-3H3/b22-20-
InChIKeyAANPPZYEZQCPAU-XDOYNYLZSA-N
XLogP5.62
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.62
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

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609330
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108658851
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609308
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609304
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609364
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659547
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609337
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658992
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659016
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609326

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609315) is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(C)o2)c1.
What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is AANPPZYEZQCPAU-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19ClFNO4/c1-12-4-5-13(2)16(10-12)22(28)20-21(19-9-6-14(3)31-19)27(24(30)23(20)29)15-7-8-18(26)17(25)11-15/h4-11,21,28H,1-3H3/b22-20-.
What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 439.87 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).