4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H29NO5 — CID 3393999

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C28H29NO5/c1-3-4-17-33-22-12-8-11-21(18-22)26(30)24-25(23-14-13-19(2)34-23)29(28(32)27(24)31)16-15-20-9-6-5-7-10-20/h5-14,18,25,30H,3-4,15-17H2,1-2H3
InChIKeyUAFPFGZQWRIASI-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.43
Rot. Bonds9

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3393999) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3393999
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C28H29NO5/c1-3-4-17-33-22-12-8-11-21(18-22)26(30)24-25(23-14-13-19(2)34-23)29(28(32)27(24)31)16-15-20-9-6-5-7-10-20/h5-14,18,25,30H,3-4,15-17H2,1-2H3
InChIKeyUAFPFGZQWRIASI-UHFFFAOYSA-N
XLogP5.43
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660671
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660534
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660503
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 25399821
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4711030
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3391464
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108660586
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6169951
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108660587
4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 4626739
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609684
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3391394

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3393999) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(C)o2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is UAFPFGZQWRIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-3-4-17-33-22-12-8-11-21(18-22)26(30)24-25(23-14-13-19(2)34-23)29(28(32)27(24)31)16-15-20-9-6-5-7-10-20/h5-14,18,25,30H,3-4,15-17H2,1-2H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3393999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).