(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108641253

IUPAC(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClNO5/c1-2-12-31-19-6-3-5-17(14-19)23(28)21-22(16-8-10-18(26)11-9-16)27(25(30)24(21)29)15-20-7-4-13-32-20/h3-11,13-14,22,28H,2,12,15H2,1H3/b23-21-
InChIKeyFCGKMWAFDYKUDT-LNVKXUELSA-N
MW451.91 g/mol
LogP5.34
Rot. Bonds7

About (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108641253) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108641253
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClNO5/c1-2-12-31-19-6-3-5-17(14-19)23(28)21-22(16-8-10-18(26)11-9-16)27(25(30)24(21)29)15-20-7-4-13-32-20/h3-11,13-14,22,28H,2,12,15H2,1H3/b23-21-
InChIKeyFCGKMWAFDYKUDT-LNVKXUELSA-N
XLogP5.34
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.34
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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6169259
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634242
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3403679
(4E,5S)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98375532
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600226
5-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3324985
(4Z)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595259
5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3318274
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6306521
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 74635125

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108641253) is (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FCGKMWAFDYKUDT-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-2-12-31-19-6-3-5-17(14-19)23(28)21-22(16-8-10-18(26)11-9-16)27(25(30)24(21)29)15-20-7-4-13-32-20/h3-11,13-14,22,28H,2,12,15H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108641253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).