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

C28H34N2O5 — CID 28762041

IUPAC(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C28H34N2O5/c1-5-19-35-23-15-9-20(10-16-23)25-24(26(31)21-11-13-22(34-4)14-12-21)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/t25-/m1/s1
InChIKeySKVLALXQWDPZOA-RUZDIDTESA-N
MW478.59 g/mol
LogP4.41
Rot. Bonds12

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

(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28762041) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28762041
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C28H34N2O5/c1-5-19-35-23-15-9-20(10-16-23)25-24(26(31)21-11-13-22(34-4)14-12-21)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/t25-/m1/s1
InChIKeySKVLALXQWDPZOA-RUZDIDTESA-N
XLogP4.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.41
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': '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
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41007640
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6176753
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23794846
(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
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 28762041) is (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SKVLALXQWDPZOA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34N2O5/c1-5-19-35-23-15-9-20(10-16-23)25-24(26(31)21-11-13-22(34-4)14-12-21)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/t25-/m1/s1.
What are the key properties of (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.59 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28762041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).