(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H27NO6 — CID 108612376

IUPAC(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C27H27NO6/c1-17(2)16-34-21-7-4-6-19(14-21)25(29)23-24(18-9-11-20(32-3)12-10-18)28(27(31)26(23)30)15-22-8-5-13-33-22/h4-14,17,24,29H,15-16H2,1-3H3/b25-23-
InChIKeyXGQXIRSUGMKURL-BZZOAKBMSA-N
MW461.51 g/mol
LogP4.94
Rot. Bonds8

About (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612376) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612376
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C27H27NO6/c1-17(2)16-34-21-7-4-6-19(14-21)25(29)23-24(18-9-11-20(32-3)12-10-18)28(27(31)26(23)30)15-22-8-5-13-33-22/h4-14,17,24,29H,15-16H2,1-3H3/b25-23-
InChIKeyXGQXIRSUGMKURL-BZZOAKBMSA-N
XLogP4.94
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.94
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)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595259
5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3318274
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630749
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693089
(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689433
4-[[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689086
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702944
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612534
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612400

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612376) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XGQXIRSUGMKURL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6/c1-17(2)16-34-21-7-4-6-19(14-21)25(29)23-24(18-9-11-20(32-3)12-10-18)28(27(31)26(23)30)15-22-8-5-13-33-22/h4-14,17,24,29H,15-16H2,1-3H3/b25-23-.
What are the key properties of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).