(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C28H36N2O5 — CID 108580813

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(N(C)C)cc2)cc1C(C)C
InChIInChI=1S/C28H36N2O5/c1-17(2)22-16-20(10-13-23(22)34-7)26(31)24-25(19-8-11-21(12-9-19)29(5)6)30(28(33)27(24)32)14-15-35-18(3)4/h8-13,16-18,25,31H,14-15H2,1-7H3/b26-24-
InChIKeyYALWAWHZWPPXGB-LCUIJRPUSA-N
MW480.61 g/mol
LogP4.73
Rot. Bonds9

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580813) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108580813
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(N(C)C)cc2)cc1C(C)C
InChIInChI=1S/C28H36N2O5/c1-17(2)22-16-20(10-13-23(22)34-7)26(31)24-25(19-8-11-21(12-9-19)29(5)6)30(28(33)27(24)32)14-15-35-18(3)4/h8-13,16-18,25,31H,14-15H2,1-7H3/b26-24-
InChIKeyYALWAWHZWPPXGB-LCUIJRPUSA-N
XLogP4.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690373
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580846
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108615517
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614196
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706881
(4E)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580266
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601933
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580820
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580864
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580817
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108612143

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108580813) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(N(C)C)cc2)cc1C(C)C.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is YALWAWHZWPPXGB-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-17(2)22-16-20(10-13-23(22)34-7)26(31)24-25(19-8-11-21(12-9-19)29(5)6)30(28(33)27(24)32)14-15-35-18(3)4/h8-13,16-18,25,31H,14-15H2,1-7H3/b26-24-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 480.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).