(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C30H31FN2O3 — CID 108711278

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-5-32(6-2)25-15-11-22(12-16-25)27-26(28(34)23-10-7-19(3)20(4)17-23)29(35)30(36)33(27)18-21-8-13-24(31)14-9-21/h7-17,27,34H,5-6,18H2,1-4H3/b28-26-
InChIKeyLLMMUTSZDCTFIK-SGEDCAFJSA-N
MW486.59 g/mol
LogP5.91
Rot. Bonds7

About (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108711278) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108711278
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN2O3/c1-5-32(6-2)25-15-11-22(12-16-25)27-26(28(34)23-10-7-19(3)20(4)17-23)29(35)30(36)33(27)18-21-8-13-24(31)14-9-21/h7-17,27,34H,5-6,18H2,1-4H3/b28-26-
InChIKeyLLMMUTSZDCTFIK-SGEDCAFJSA-N
XLogP5.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711260
(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108711317
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711284
(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711252
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108690982
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583304
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690451
(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643311
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710408
5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4632392
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691661
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108719398

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108711278) is (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is LLMMUTSZDCTFIK-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-5-32(6-2)25-15-11-22(12-16-25)27-26(28(34)23-10-7-19(3)20(4)17-23)29(35)30(36)33(27)18-21-8-13-24(31)14-9-21/h7-17,27,34H,5-6,18H2,1-4H3/b28-26-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 486.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).