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

C29H29NO6 — CID 4074136

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29NO6/c1-18-8-11-20(12-9-18)26-25(27(31)21-6-5-7-22(17-21)34-2)28(32)29(33)30(26)15-14-19-10-13-23(35-3)24(16-19)36-4/h5-13,16-17,26,31H,14-15H2,1-4H3
InChIKeyLNIYMYYDWRBLAI-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.69
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4074136) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID4074136
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)c1
InChIInChI=1S/C29H29NO6/c1-18-8-11-20(12-9-18)26-25(27(31)21-6-5-7-22(17-21)34-2)28(32)29(33)30(26)15-14-19-10-13-23(35-3)24(16-19)36-4/h5-13,16-17,26,31H,14-15H2,1-4H3
InChIKeyLNIYMYYDWRBLAI-UHFFFAOYSA-N
XLogP4.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.69
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
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6003558
(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-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
(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
(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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694613
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709059
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108694604
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 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4074136) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LNIYMYYDWRBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-18-8-11-20(12-9-18)26-25(27(31)21-6-5-7-22(17-21)34-2)28(32)29(33)30(26)15-14-19-10-13-23(35-3)24(16-19)36-4/h5-13,16-17,26,31H,14-15H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4074136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).