(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H28N2O5 — CID 18828210

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H28N2O5/c1-28(2)13-14-29-24(17-7-10-21(33-3)11-8-17)23(26(31)27(29)32)25(30)20-6-5-19-16-22(34-4)12-9-18(19)15-20/h5-12,15-16,24,30H,13-14H2,1-4H3/b25-23+
InChIKeyCANJWXXZTBVSKZ-WJTDDFOZSA-N
MW460.53 g/mol
LogP3.84
Rot. Bonds7

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18828210) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID18828210
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H28N2O5/c1-28(2)13-14-29-24(17-7-10-21(33-3)11-8-17)23(26(31)27(29)32)25(30)20-6-5-19-16-22(34-4)12-9-18(19)15-20/h5-12,15-16,24,30H,13-14H2,1-4H3/b25-23+
InChIKeyCANJWXXZTBVSKZ-WJTDDFOZSA-N
XLogP3.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828193
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5345805
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6045030
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3146811
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98353591
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98381132
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617613
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576776
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3721760
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828184

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 18828210) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CANJWXXZTBVSKZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28(2)13-14-29-24(17-7-10-21(33-3)11-8-17)23(26(31)27(29)32)25(30)20-6-5-19-16-22(34-4)12-9-18(19)15-20/h5-12,15-16,24,30H,13-14H2,1-4H3/b25-23+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18828210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).