(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C28H36N2O6 — CID 98351713

IUPAC(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,31H,7-8,13-15H2,1-6H3/b26-24+/t25-/m0/s1
InChIKeyYVLIIUIRMJQLGM-IUKMQXEJSA-N
MW496.60 g/mol
LogP4.17
Rot. Bonds11

About (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 98351713) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID98351713
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,31H,7-8,13-15H2,1-6H3/b26-24+/t25-/m0/s1
InChIKeyYVLIIUIRMJQLGM-IUKMQXEJSA-N
XLogP4.17
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.17
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

(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135798
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513735
(4E)-5-(4-butoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6135416
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6135524
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98322148
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40830902
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348439
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6135530
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40994783
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 3760740

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 98351713) is (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is YVLIIUIRMJQLGM-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,31H,7-8,13-15H2,1-6H3/b26-24+/t25-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 496.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98351713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).