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

C33H38N2O5 — CID 3414468

IUPAC1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1OCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(29(32(37)33(35)38)31(36)25-15-13-23(4)14-16-25)26-17-18-27(28(21-26)39-7-3)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3
InChIKeyCAXIAPRXMHVLRF-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.74
Rot. Bonds12

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

1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3414468) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3414468
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1OCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(29(32(37)33(35)38)31(36)25-15-13-23(4)14-16-25)26-17-18-27(28(21-26)39-7-3)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3
InChIKeyCAXIAPRXMHVLRF-UHFFFAOYSA-N
XLogP5.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.74
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

1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3414465
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3373994
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6118320
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98381796
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98317542
(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6171262
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6297866
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620304
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4658860
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3415016
(4E,5R)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98377911
(4E)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6195553

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3414468) is 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)ccc1OCc1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is CAXIAPRXMHVLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(29(32(37)33(35)38)31(36)25-15-13-23(4)14-16-25)26-17-18-27(28(21-26)39-7-3)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 542.68 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3414468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).