(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C28H34N2O4 — CID 41007640

IUPAC(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C28H34N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h5,9-16,25,31H,1,6-8,17-19H2,2-4H3/b26-24+/t25-/m1/s1
InChIKeyNMDPCKWGVVTQBD-NPJIAGGLSA-N
MW462.59 g/mol
LogP4.71
Rot. Bonds11

About (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41007640) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41007640
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C28H34N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h5,9-16,25,31H,1,6-8,17-19H2,2-4H3/b26-24+/t25-/m1/s1
InChIKeyNMDPCKWGVVTQBD-NPJIAGGLSA-N
XLogP4.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.71
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190193
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28762041
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6176753
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28747942
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6295813
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40879609
(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28718020
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40504360
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6275286
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 41007640) is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NMDPCKWGVVTQBD-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h5,9-16,25,31H,1,6-8,17-19H2,2-4H3/b26-24+/t25-/m1/s1.
What are the key properties of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 462.59 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41007640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).