(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C29H29NO7 — CID 108694613

IUPAC(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccccc2)c1
InChIInChI=1S/C29H29NO7/c1-34-20-11-13-22(35-2)21(17-20)27(31)25-26(19-8-6-5-7-9-19)30(29(33)28(25)32)15-14-18-10-12-23(36-3)24(16-18)37-4/h5-13,16-17,26,31H,14-15H2,1-4H3/b27-25+
InChIKeyPDVHPRYKDRVJEK-IMVLJIQESA-N
MW503.55 g/mol
LogP4.39
Rot. Bonds9

About (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108694613) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108694613
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccccc2)c1
InChIInChI=1S/C29H29NO7/c1-34-20-11-13-22(35-2)21(17-20)27(31)25-26(19-8-6-5-7-9-19)30(29(33)28(25)32)15-14-18-10-12-23(36-3)24(16-18)37-4/h5-13,16-17,26,31H,14-15H2,1-4H3/b27-25+
InChIKeyPDVHPRYKDRVJEK-IMVLJIQESA-N
XLogP4.39
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108694602
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6003558
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6003525
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1496419
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4074136
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694867
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694630
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1496435

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108694613) is (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccccc2)c1.
What is the InChIKey of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is PDVHPRYKDRVJEK-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO7/c1-34-20-11-13-22(35-2)21(17-20)27(31)25-26(19-8-6-5-7-9-19)30(29(33)28(25)32)15-14-18-10-12-23(36-3)24(16-18)37-4/h5-13,16-17,26,31H,14-15H2,1-4H3/b27-25+.
What are the key properties of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108694613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).