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

C29H38N2O5 — CID 3416762

IUPAC1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C29H38N2O5/c1-6-8-9-18-36-23-15-14-22(19-24(23)35-7-2)26-25(27(32)21-12-10-20(3)11-13-21)28(33)29(34)31(26)17-16-30(4)5/h10-15,19,26,32H,6-9,16-18H2,1-5H3
InChIKeyAFYAJTZJIXCZFH-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.95
Rot. Bonds12

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

1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3416762) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3416762
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C29H38N2O5/c1-6-8-9-18-36-23-15-14-22(19-24(23)35-7-2)26-25(27(32)21-12-10-20(3)11-13-21)28(33)29(34)31(26)17-16-30(4)5/h10-15,19,26,32H,6-9,16-18H2,1-5H3
InChIKeyAFYAJTZJIXCZFH-UHFFFAOYSA-N
XLogP4.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.95
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

(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6171262
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6169977
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6135524
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3416709
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3507464
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3414465
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135746
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 27304879
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3416762) is 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is AFYAJTZJIXCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-6-8-9-18-36-23-15-14-22(19-24(23)35-7-2)26-25(27(32)21-12-10-20(3)11-13-21)28(33)29(34)31(26)17-16-30(4)5/h10-15,19,26,32H,6-9,16-18H2,1-5H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 494.63 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3416762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).