(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C30H30N2O3 — CID 108669822

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C30H30N2O3/c1-19-7-6-8-22(17-19)27-26(28(33)23-10-9-20(2)21(3)18-23)29(34)30(35)32(27)25-13-11-24(12-14-25)31-15-4-5-16-31/h6-14,17-18,27,33H,4-5,15-16H2,1-3H3/b28-26-
InChIKeyGOTRXHKADOYQGN-SGEDCAFJSA-N
MW466.58 g/mol
LogP5.84
Rot. Bonds4

About (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669822) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108669822
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C30H30N2O3/c1-19-7-6-8-22(17-19)27-26(28(33)23-10-9-20(2)21(3)18-23)29(34)30(35)32(27)25-13-11-24(12-14-25)31-15-4-5-16-31/h6-14,17-18,27,33H,4-5,15-16H2,1-3H3/b28-26-
InChIKeyGOTRXHKADOYQGN-SGEDCAFJSA-N
XLogP5.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669865
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669869
(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]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673822
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669878
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713242
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713207
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669837
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108669822) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GOTRXHKADOYQGN-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-19-7-6-8-22(17-19)27-26(28(33)23-10-9-20(2)21(3)18-23)29(34)30(35)32(27)25-13-11-24(12-14-25)31-15-4-5-16-31/h6-14,17-18,27,33H,4-5,15-16H2,1-3H3/b28-26-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).