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

C27H34N2O5 — CID 6122520

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C27H34N2O5/c1-5-6-7-17-34-22-10-8-9-20(18-22)24-23(25(30)19-11-13-21(33-4)14-12-19)26(31)27(32)29(24)16-15-28(2)3/h8-14,18,24,30H,5-7,15-17H2,1-4H3/b25-23+
InChIKeyVBADJILNCHNWKF-WJTDDFOZSA-N
MW466.58 g/mol
LogP4.25
Rot. Bonds11

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6122520) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6122520
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C27H34N2O5/c1-5-6-7-17-34-22-10-8-9-20(18-22)24-23(25(30)19-11-13-21(33-4)14-12-19)26(31)27(32)29(24)16-15-28(2)3/h8-14,18,24,30H,5-7,15-17H2,1-4H3/b25-23+
InChIKeyVBADJILNCHNWKF-WJTDDFOZSA-N
XLogP4.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4628021
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40922382
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4634526
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3408756
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122252
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3367516
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40904934
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473318

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6122520) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VBADJILNCHNWKF-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-5-6-7-17-34-22-10-8-9-20(18-22)24-23(25(30)19-11-13-21(33-4)14-12-19)26(31)27(32)29(24)16-15-28(2)3/h8-14,18,24,30H,5-7,15-17H2,1-4H3/b25-23+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.25, 11 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-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6122520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).