(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C27H28N2O3 — CID 108651939

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C27H28N2O3/c1-18-10-4-6-13-20(18)24-23(26(31)27(32)29(24)17-9-16-28(2)3)25(30)22-15-8-12-19-11-5-7-14-21(19)22/h4-8,10-15,24,30H,9,16-17H2,1-3H3/b25-23+
InChIKeyNKWYKMXHVVFNNQ-WJTDDFOZSA-N
MW428.53 g/mol
LogP4.52
Rot. Bonds6

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651939) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651939
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C27H28N2O3/c1-18-10-4-6-13-20(18)24-23(26(31)27(32)29(24)17-9-16-28(2)3)25(30)22-15-8-12-19-11-5-7-14-21(19)22/h4-8,10-15,24,30H,9,16-17H2,1-3H3/b25-23+
InChIKeyNKWYKMXHVVFNNQ-WJTDDFOZSA-N
XLogP4.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651961
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108656493
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28836436
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108615310
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651417
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 28836481
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634787
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108580505
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652049
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108656555
(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28837780
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597569

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651939) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1CCCN(C)C.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NKWYKMXHVVFNNQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18-10-4-6-13-20(18)24-23(26(31)27(32)29(24)17-9-16-28(2)3)25(30)22-15-8-12-19-11-5-7-14-21(19)22/h4-8,10-15,24,30H,9,16-17H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 428.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).