(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C30H32N2O3 — CID 108669647

IUPAC(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-5-21-11-13-23(14-12-21)28(33)26-27(22-15-17-24(18-16-22)31(6-2)7-3)32(30(35)29(26)34)25-10-8-9-20(4)19-25/h8-19,27,33H,5-7H2,1-4H3/b28-26+
InChIKeyZQRIKZADUJOTNP-BYCLXTJYSA-N
MW468.60 g/mol
LogP6.03
Rot. Bonds7

About (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669647) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108669647
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-5-21-11-13-23(14-12-21)28(33)26-27(22-15-17-24(18-16-22)31(6-2)7-3)32(30(35)29(26)34)25-10-8-9-20(4)19-25/h8-19,27,33H,5-7H2,1-4H3/b28-26+
InChIKeyZQRIKZADUJOTNP-BYCLXTJYSA-N
XLogP6.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.03
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

(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669674
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710254
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710244
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710253
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710257
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702069
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 23742003
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580901
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710408

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108669647) is (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZQRIKZADUJOTNP-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-5-21-11-13-23(14-12-21)28(33)26-27(22-15-17-24(18-16-22)31(6-2)7-3)32(30(35)29(26)34)25-10-8-9-20(4)19-25/h8-19,27,33H,5-7H2,1-4H3/b28-26+.
What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).