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

C25H23NO4 — CID 108655401

IUPAC(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2ccco2)c(C)c1
InChIInChI=1S/C25H23NO4/c1-14-8-10-19(17(4)12-14)26-22(20-6-5-11-30-20)21(24(28)25(26)29)23(27)18-13-15(2)7-9-16(18)3/h5-13,22,27H,1-4H3/b23-21-
InChIKeyPQLLKENXVOPSKQ-LNVKXUELSA-N
MW401.46 g/mol
LogP5.14
Rot. Bonds3

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

(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108655401) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108655401
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2ccco2)c(C)c1
InChIInChI=1S/C25H23NO4/c1-14-8-10-19(17(4)12-14)26-22(20-6-5-11-30-20)21(24(28)25(26)29)23(27)18-13-15(2)7-9-16(18)3/h5-13,22,27H,1-4H3/b23-21-
InChIKeyPQLLKENXVOPSKQ-LNVKXUELSA-N
XLogP5.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.14
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)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654618
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655388
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655425
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6267129
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657466
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655376
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659547
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655443
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654451
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 3153256
(4Z)-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654088
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108655401) is (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2ccco2)c(C)c1.
What is the InChIKey of (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PQLLKENXVOPSKQ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23NO4/c1-14-8-10-19(17(4)12-14)26-22(20-6-5-11-30-20)21(24(28)25(26)29)23(27)18-13-15(2)7-9-16(18)3/h5-13,22,27H,1-4H3/b23-21-.
What are the key properties of (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 401.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).