(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

C26H32N2O4 — CID 108615969

IUPAC(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-6-7-8-15-28-23(18-10-12-19(13-11-18)27(3)4)22(25(30)26(28)31)24(29)20-16-17(2)9-14-21(20)32-5/h9-14,16,23,29H,6-8,15H2,1-5H3/b24-22+
InChIKeyPJQHSHKTJMTFLU-ZNTNEXAZSA-N
MW436.55 g/mol
LogP4.68
Rot. Bonds8

About (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108615969) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108615969
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-6-7-8-15-28-23(18-10-12-19(13-11-18)27(3)4)22(25(30)26(28)31)24(29)20-16-17(2)9-14-21(20)32-5/h9-14,16,23,29H,6-8,15H2,1-5H3/b24-22+
InChIKeyPJQHSHKTJMTFLU-ZNTNEXAZSA-N
XLogP4.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Aliphatic_long_chain', '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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
CID 108615916
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649780
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581684
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690392
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6123053
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581690
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660711

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108615969) is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is PJQHSHKTJMTFLU-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-6-7-8-15-28-23(18-10-12-19(13-11-18)27(3)4)22(25(30)26(28)31)24(29)20-16-17(2)9-14-21(20)32-5/h9-14,16,23,29H,6-8,15H2,1-5H3/b24-22+.
What are the key properties of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 436.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108615969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).