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

C28H27NO6 — CID 6003558

IUPAC(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO6/c1-33-21-11-7-10-20(17-21)26(30)24-25(19-8-5-4-6-9-19)29(28(32)27(24)31)15-14-18-12-13-22(34-2)23(16-18)35-3/h4-13,16-17,25,30H,14-15H2,1-3H3/b26-24+
InChIKeyWPQARESCDWIJEP-SHHOIMCASA-N
MW473.53 g/mol
LogP4.38
Rot. Bonds8

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

(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 6003558) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID6003558
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO6/c1-33-21-11-7-10-20(17-21)26(30)24-25(19-8-5-4-6-9-19)29(28(32)27(24)31)15-14-18-12-13-22(34-2)23(16-18)35-3/h4-13,16-17,25,30H,14-15H2,1-3H3/b26-24+
InChIKeyWPQARESCDWIJEP-SHHOIMCASA-N
XLogP4.38
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4074136
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1496435
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694613
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921
(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-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694630
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3383798
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 6003558) is (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1cccc(/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-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is WPQARESCDWIJEP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO6/c1-33-21-11-7-10-20(17-21)26(30)24-25(19-8-5-4-6-9-19)29(28(32)27(24)31)15-14-18-12-13-22(34-2)23(16-18)35-3/h4-13,16-17,25,30H,14-15H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6003558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).