(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione

C27H34N2O7 — CID 108693702

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1OC
InChIInChI=1S/C27H34N2O7/c1-7-15-36-21-16-17(11-12-18(21)33-4)24-23(26(31)27(32)29(24)14-13-28(2)3)25(30)22-19(34-5)9-8-10-20(22)35-6/h8-12,16,24,30H,7,13-15H2,1-6H3/b25-23+
InChIKeyYTZBMHLNEFVJKA-WJTDDFOZSA-N
MW498.58 g/mol
LogP3.48
Rot. Bonds11

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108693702) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108693702
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1OC
InChIInChI=1S/C27H34N2O7/c1-7-15-36-21-16-17(11-12-18(21)33-4)24-23(26(31)27(32)29(24)14-13-28(2)3)25(30)22-19(34-5)9-8-10-20(22)35-6/h8-12,16,24,30H,7,13-15H2,1-6H3/b25-23+
InChIKeyYTZBMHLNEFVJKA-WJTDDFOZSA-N
XLogP3.48
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595658
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693646
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765142
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5389347
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693658
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693651
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28763605
5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4512864
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170754
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 98351713

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108693702) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1OC.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YTZBMHLNEFVJKA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-7-15-36-21-16-17(11-12-18(21)33-4)24-23(26(31)27(32)29(24)14-13-28(2)3)25(30)22-19(34-5)9-8-10-20(22)35-6/h8-12,16,24,30H,7,13-15H2,1-6H3/b25-23+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.58 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).