4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C30H31NO5 — CID 3551969

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C30H31NO5/c1-5-36-24-14-13-22(18-25(24)35-4)27-26(28(32)23-17-19(2)11-12-20(23)3)29(33)30(34)31(27)16-15-21-9-7-6-8-10-21/h6-14,17-18,27,32H,5,15-16H2,1-4H3
InChIKeyORWSEFKGKRHCGI-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.38
Rot. Bonds8

About 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3551969) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3551969
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C30H31NO5/c1-5-36-24-14-13-22(18-25(24)35-4)27-26(28(32)23-17-19(2)11-12-20(23)3)29(33)30(34)31(27)16-15-21-9-7-6-8-10-21/h6-14,17-18,27,32H,5,15-16H2,1-4H3
InChIKeyORWSEFKGKRHCGI-UHFFFAOYSA-N
XLogP5.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6167098
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551973
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3555270
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615479
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 5089580
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6266994
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6188791
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595866
1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3852243
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3493936
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98319481

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3551969) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc1OC.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is ORWSEFKGKRHCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-5-36-24-14-13-22(18-25(24)35-4)27-26(28(32)23-17-19(2)11-12-20(23)3)29(33)30(34)31(27)16-15-21-9-7-6-8-10-21/h6-14,17-18,27,32H,5,15-16H2,1-4H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).