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

C26H25NO4 — CID 108657374

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2ccco2)c1
InChIInChI=1S/C26H25NO4/c1-15-7-8-17(3)20(12-15)14-27-23(21-6-5-11-31-21)22(25(29)26(27)30)24(28)19-10-9-16(2)18(4)13-19/h5-13,23,28H,14H2,1-4H3/b24-22-
InChIKeyIYUOQUAXESBONQ-GYHWCHFESA-N
MW415.49 g/mol
LogP5.14
Rot. Bonds4

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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108657374) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108657374
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2ccco2)c1
InChIInChI=1S/C26H25NO4/c1-15-7-8-17(3)20(12-15)14-27-23(21-6-5-11-31-21)22(25(29)26(27)30)24(28)19-10-9-16(2)18(4)13-19/h5-13,23,28H,14H2,1-4H3/b24-22-
InChIKeyIYUOQUAXESBONQ-GYHWCHFESA-N
XLogP5.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
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)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657393
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657433
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657376
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108608098
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656096
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652923
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583333
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653117
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608372

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108657374) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IYUOQUAXESBONQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO4/c1-15-7-8-17(3)20(12-15)14-27-23(21-6-5-11-31-21)22(25(29)26(27)30)24(28)19-10-9-16(2)18(4)13-19/h5-13,23,28H,14H2,1-4H3/b24-22-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 415.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).