(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C24H28N2O4 — CID 7432694

IUPAC(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-16-6-8-18(9-7-16)22(27)20-21(17-10-12-19(13-11-17)25(2)3)26(14-5-15-30-4)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyRVJDXSPBZSXHFU-NRFANRHFSA-N
MW408.50 g/mol
LogP3.52
Rot. Bonds7

About (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 7432694) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID7432694
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-16-6-8-18(9-7-16)22(27)20-21(17-10-12-19(13-11-17)25(2)3)26(14-5-15-30-4)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyRVJDXSPBZSXHFU-NRFANRHFSA-N
XLogP3.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.52
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,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6123053
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108615551
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98321464
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40504360
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3148657
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 7432694) is (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is RVJDXSPBZSXHFU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-6-8-18(9-7-16)22(27)20-21(17-10-12-19(13-11-17)25(2)3)26(14-5-15-30-4)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 408.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7432694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).