(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione

C30H30FN3O3 — CID 108713242

IUPAC(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C30H30FN3O3/c1-19-5-4-6-21(17-19)27-26(28(35)22-7-12-25(31)20(2)18-22)29(36)30(37)34(27)24-10-8-23(9-11-24)33-15-13-32(3)14-16-33/h4-12,17-18,27,35H,13-16H2,1-3H3/b28-26-
InChIKeyDGFUZENTINJTJY-SGEDCAFJSA-N
MW499.59 g/mol
LogP4.82
Rot. Bonds4

About (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713242) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID108713242
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C30H30FN3O3/c1-19-5-4-6-21(17-19)27-26(28(35)22-7-12-25(31)20(2)18-22)29(36)30(37)34(27)24-10-8-23(9-11-24)33-15-13-32(3)14-16-33/h4-12,17-18,27,35H,13-16H2,1-3H3/b28-26-
InChIKeyDGFUZENTINJTJY-SGEDCAFJSA-N
XLogP4.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713207
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713263
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669822
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713267
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713266
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713208
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713206
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669826
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583716
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725171
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711906

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108713242) is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DGFUZENTINJTJY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-19-5-4-6-21(17-19)27-26(28(35)22-7-12-25(31)20(2)18-22)29(36)30(37)34(27)24-10-8-23(9-11-24)33-15-13-32(3)14-16-33/h4-12,17-18,27,35H,13-16H2,1-3H3/b28-26-.
What are the key properties of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).