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

C29H31NO5 — CID 108659353

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccc(C)o2)cc1C(C)(C)C
InChIInChI=1S/C29H31NO5/c1-16-8-11-21(17(2)14-16)30-25(23-12-9-18(3)35-23)24(27(32)28(30)33)26(31)19-10-13-22(34-7)20(15-19)29(4,5)6/h8-15,25,31H,1-7H3/b26-24-
InChIKeyOENUIHRCKGWVJL-LCUIJRPUSA-N
MW473.57 g/mol
LogP6.14
Rot. Bonds4

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659353) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108659353
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccc(C)o2)cc1C(C)(C)C
InChIInChI=1S/C29H31NO5/c1-16-8-11-21(17(2)14-16)30-25(23-12-9-18(3)35-23)24(27(32)28(30)33)26(31)19-10-13-22(34-7)20(15-19)29(4,5)6/h8-15,25,31H,1-7H3/b26-24-
InChIKeyOENUIHRCKGWVJL-LCUIJRPUSA-N
XLogP6.14
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.14
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

(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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639356
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657961
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711002
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659543
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704530
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658681
(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-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108658277
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659290
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658151
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108659114

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659353) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccc(C)o2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OENUIHRCKGWVJL-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H31NO5/c1-16-8-11-21(17(2)14-16)30-25(23-12-9-18(3)35-23)24(27(32)28(30)33)26(31)19-10-13-22(34-7)20(15-19)29(4,5)6/h8-15,25,31H,1-7H3/b26-24-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 473.57 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).