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

C31H32N2O4 — CID 108684533

IUPAC(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1C
InChIInChI=1S/C31H32N2O4/c1-4-37-26-16-11-22(19-21(26)3)29(34)27-28(25-10-6-5-9-20(25)2)33(31(36)30(27)35)24-14-12-23(13-15-24)32-17-7-8-18-32/h5-6,9-16,19,28,34H,4,7-8,17-18H2,1-3H3/b29-27+
InChIKeyHXFXOFQYUCBVHU-ORIPQNMZSA-N
MW496.61 g/mol
LogP5.93
Rot. Bonds6

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

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684533) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108684533
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1C
InChIInChI=1S/C31H32N2O4/c1-4-37-26-16-11-22(19-21(26)3)29(34)27-28(25-10-6-5-9-20(25)2)33(31(36)30(27)35)24-14-12-23(13-15-24)32-17-7-8-18-32/h5-6,9-16,19,28,34H,4,7-8,17-18H2,1-3H3/b29-27+
InChIKeyHXFXOFQYUCBVHU-ORIPQNMZSA-N
XLogP5.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.93
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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108684495
(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684881
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108684509
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651033
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606513
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669865
(4E)-1-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650749
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684624
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606318
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606676

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108684533) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1C.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HXFXOFQYUCBVHU-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-37-26-16-11-22(19-21(26)3)29(34)27-28(25-10-6-5-9-20(25)2)33(31(36)30(27)35)24-14-12-23(13-15-24)32-17-7-8-18-32/h5-6,9-16,19,28,34H,4,7-8,17-18H2,1-3H3/b29-27+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).