(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione

C30H31NO4 — CID 6068146

IUPAC(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C)cc3)C2c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C30H31NO4/c1-5-16-35-24-14-15-25(21(4)17-24)28(32)26-27(23-12-8-20(3)9-13-23)31(30(34)29(26)33)18-22-10-6-19(2)7-11-22/h6-15,17,27,32H,5,16,18H2,1-4H3/b28-26+
InChIKeyFYHCYPNLJWFEFG-BYCLXTJYSA-N
MW469.58 g/mol
LogP6.02
Rot. Bonds7

About (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 6068146) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID6068146
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C)cc3)C2c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C30H31NO4/c1-5-16-35-24-14-15-25(21(4)17-24)28(32)26-27(23-12-8-20(3)9-13-23)31(30(34)29(26)33)18-22-10-6-19(2)7-11-22/h6-15,17,27,32H,5,16,18H2,1-4H3/b28-26+
InChIKeyFYHCYPNLJWFEFG-BYCLXTJYSA-N
XLogP6.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31557931
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312338
(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477632
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5208123
(5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312327
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135830
(4E)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6057090
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719207
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98418430

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione (CID 6068146) is (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C)cc3)C2c2ccc(C)cc2)c(C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is FYHCYPNLJWFEFG-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-5-16-35-24-14-15-25(21(4)17-24)28(32)26-27(23-12-8-20(3)9-13-23)31(30(34)29(26)33)18-22-10-6-19(2)7-11-22/h6-15,17,27,32H,5,16,18H2,1-4H3/b28-26+.
What are the key properties of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 469.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6068146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).