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

C26H25NO6 — CID 108658151

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)cc1OC
InChIInChI=1S/C26H25NO6/c1-14-10-15(2)12-18(11-14)27-23(20-8-6-16(3)33-20)22(25(29)26(27)30)24(28)17-7-9-19(31-4)21(13-17)32-5/h6-13,23,28H,1-5H3/b24-22-
InChIKeyJKBYKZBYMVWFFM-GYHWCHFESA-N
MW447.49 g/mol
LogP4.85
Rot. Bonds5

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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658151) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108658151
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)cc1OC
InChIInChI=1S/C26H25NO6/c1-14-10-15(2)12-18(11-14)27-23(20-8-6-16(3)33-20)22(25(29)26(27)30)24(28)17-7-9-19(31-4)21(13-17)32-5/h6-13,23,28H,1-5H3/b24-22-
InChIKeyJKBYKZBYMVWFFM-GYHWCHFESA-N
XLogP4.85
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658135
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659543
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108658277
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658192
(4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658173
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658143
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658126
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108659114
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638178
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658133
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-bromophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686286
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609524

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658151) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(C)o2)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JKBYKZBYMVWFFM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO6/c1-14-10-15(2)12-18(11-14)27-23(20-8-6-16(3)33-20)22(25(29)26(27)30)24(28)17-7-9-19(31-4)21(13-17)32-5/h6-13,23,28H,1-5H3/b24-22-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 447.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).