(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

C25H26N2O4 — CID 27308993

IUPAC(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-5-15-27-22(17-7-11-19(12-8-17)26(3)4)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-6-2/h5-14,22,28H,1-2,15-16H2,3-4H3/t22-/m1/s1
InChIKeyTWTQXRNAFBGFLI-JOCHJYFZSA-N
MW418.49 g/mol
LogP3.93
Rot. Bonds8

About (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27308993) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27308993
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-5-15-27-22(17-7-11-19(12-8-17)26(3)4)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-6-2/h5-14,22,28H,1-2,15-16H2,3-4H3/t22-/m1/s1
InChIKeyTWTQXRNAFBGFLI-JOCHJYFZSA-N
XLogP3.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.93
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27309247
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308345
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305802
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304009
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767665
4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3823544
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40865227
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305809
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7025510
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23794846
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304115

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (CID 27308993) is (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is TWTQXRNAFBGFLI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-5-15-27-22(17-7-11-19(12-8-17)26(3)4)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-6-2/h5-14,22,28H,1-2,15-16H2,3-4H3/t22-/m1/s1.
What are the key properties of (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 418.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27308993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).