(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C28H29NO7 — CID 108611556

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1O
InChIInChI=1S/C28H29NO7/c1-28(2,3)19-13-17(9-10-21(19)34-4)25(31)23-24(16-8-11-22(35-5)20(30)14-16)29(27(33)26(23)32)15-18-7-6-12-36-18/h6-14,24,30-31H,15H2,1-5H3/b25-23-
InChIKeyXSLZISHZRWRACY-BZZOAKBMSA-N
MW491.54 g/mol
LogP4.92
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108611556) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108611556
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1O
InChIInChI=1S/C28H29NO7/c1-28(2,3)19-13-17(9-10-21(19)34-4)25(31)23-24(16-8-11-22(35-5)20(30)14-16)29(27(33)26(23)32)15-18-7-6-12-36-18/h6-14,24,30-31H,15H2,1-5H3/b25-23-
InChIKeyXSLZISHZRWRACY-BZZOAKBMSA-N
XLogP4.92
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647756
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641243
(5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7432188
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 74635137
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4635077
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108611556) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1O.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XSLZISHZRWRACY-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H29NO7/c1-28(2,3)19-13-17(9-10-21(19)34-4)25(31)23-24(16-8-11-22(35-5)20(30)14-16)29(27(33)26(23)32)15-18-7-6-12-36-18/h6-14,24,30-31H,15H2,1-5H3/b25-23-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108611556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).