(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C28H36N2O5 — CID 28950687

IUPAC(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C28H36N2O5/c1-6-29(7-2)16-17-30-25(22-10-8-9-11-23(22)34-5)24(27(32)28(30)33)26(31)20-12-14-21(15-13-20)35-18-19(3)4/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m0/s1
InChIKeyHUTKTWOUNRUKDA-VWLOTQADSA-N
MW480.61 g/mol
LogP4.49
Rot. Bonds11

About (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28950687) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28950687
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C28H36N2O5/c1-6-29(7-2)16-17-30-25(22-10-8-9-11-23(22)34-5)24(27(32)28(30)33)26(31)20-12-14-21(15-13-20)35-18-19(3)4/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m0/s1
InChIKeyHUTKTWOUNRUKDA-VWLOTQADSA-N
XLogP4.49
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.49
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)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18812065
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579999
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28593683
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
(5R)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1043372
(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 40955381
1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3795095
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2951367
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621038
(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 18812028
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3792031
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579950

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 28950687) is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HUTKTWOUNRUKDA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-6-29(7-2)16-17-30-25(22-10-8-9-11-23(22)34-5)24(27(32)28(30)33)26(31)20-12-14-21(15-13-20)35-18-19(3)4/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.61 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).