(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C33H38N2O4 — CID 34055113

IUPAC(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C33H38N2O4/c1-4-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)22-10-21-34(5-2)6-3)31(36)27-17-19-28(20-18-27)39-23-25-11-8-7-9-12-25/h7-9,11-20,30,36H,4-6,10,21-23H2,1-3H3/t30-/m0/s1
InChIKeyMYYXQONZJBVOHK-PMERELPUSA-N
MW526.68 g/mol
LogP5.98
Rot. Bonds12

About (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 34055113) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID34055113
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C33H38N2O4/c1-4-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)22-10-21-34(5-2)6-3)31(36)27-17-19-28(20-18-27)39-23-25-11-8-7-9-12-25/h7-9,11-20,30,36H,4-6,10,21-23H2,1-3H3/t30-/m0/s1
InChIKeyMYYXQONZJBVOHK-PMERELPUSA-N
XLogP5.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 27302375
(4E,5R)-1-[2-(diethylamino)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 41069360
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98350273
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98338496
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6053220
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27301306
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381257
1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 4699076
(4E)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6301807

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 34055113) is (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MYYXQONZJBVOHK-PMERELPUSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-4-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)22-10-21-34(5-2)6-3)31(36)27-17-19-28(20-18-27)39-23-25-11-8-7-9-12-25/h7-9,11-20,30,36H,4-6,10,21-23H2,1-3H3/t30-/m0/s1.
What are the key properties of (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 526.68 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 34055113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).