(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C24H27NO6 — CID 27305751

IUPAC(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-15-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(30-2)10-6-16)25(13-4-14-26)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m1/s1
InChIKeyWTJBFSVFMLZRDN-OAQYLSRUSA-N
MW425.48 g/mol
LogP3.29
Rot. Bonds9

About (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 27305751) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID27305751
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-15-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(30-2)10-6-16)25(13-4-14-26)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m1/s1
InChIKeyWTJBFSVFMLZRDN-OAQYLSRUSA-N
XLogP3.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 73260059
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612086
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5196130
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378517
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 51855467

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 27305751) is (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WTJBFSVFMLZRDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-15-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(30-2)10-6-16)25(13-4-14-26)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27305751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).