(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C26H31NO5 — CID 97037332

IUPAC(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-5-32-15-7-14-27-23(19-12-10-18(11-13-19)17(2)3)22(25(29)26(27)30)24(28)20-8-6-9-21(16-20)31-4/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/t23-/m1/s1
InChIKeyAXKPKWXSVGTUMY-HSZRJFAPSA-N
MW437.54 g/mol
LogP4.67
Rot. Bonds9

About (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 97037332) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID97037332
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-5-32-15-7-14-27-23(19-12-10-18(11-13-19)17(2)3)22(25(29)26(27)30)24(28)20-8-6-9-21(16-20)31-4/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/t23-/m1/s1
InChIKeyAXKPKWXSVGTUMY-HSZRJFAPSA-N
XLogP4.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 102565321
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 132717412
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6121363
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6037412
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169754
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 132706775
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 91972418
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618021
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695071

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 97037332) is (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOCCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AXKPKWXSVGTUMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-32-15-7-14-27-23(19-12-10-18(11-13-19)17(2)3)22(25(29)26(27)30)24(28)20-8-6-9-21(16-20)31-4/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/t23-/m1/s1.
What are the key properties of (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-ethoxypropyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 97037332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).