5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C28H33NO7 — CID 4634219

IUPAC5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC
InChIInChI=1S/C28H33NO7/c1-4-5-14-36-22-13-10-19(16-23(22)34-3)25-24(26(30)18-8-11-20(33-2)12-9-18)27(31)28(32)29(25)17-21-7-6-15-35-21/h8-13,16,21,25,30H,4-7,14-15,17H2,1-3H3
InChIKeyAPSJQOHLZVTFLK-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.48
Rot. Bonds10

About 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4634219) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4634219
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC
InChIInChI=1S/C28H33NO7/c1-4-5-14-36-22-13-10-19(16-23(22)34-3)25-24(26(30)18-8-11-20(33-2)12-9-18)27(31)28(32)29(25)17-21-7-6-15-35-21/h8-13,16,21,25,30H,4-7,14-15,17H2,1-3H3
InChIKeyAPSJQOHLZVTFLK-UHFFFAOYSA-N
XLogP4.48
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128745
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128759
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170827
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27301261
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 26879034
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693207
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170940
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 4634219) is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC.
What is the InChIKey of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is APSJQOHLZVTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-4-5-14-36-22-13-10-19(16-23(22)34-3)25-24(26(30)18-8-11-20(33-2)12-9-18)27(31)28(32)29(25)17-21-7-6-15-35-21/h8-13,16,21,25,30H,4-7,14-15,17H2,1-3H3.
What are the key properties of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 495.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4634219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).