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

C23H25NO5 — CID 73260059

IUPAC4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c1-2-15-29-18-11-9-17(10-12-18)21(26)19-20(16-7-4-3-5-8-16)24(13-6-14-25)23(28)22(19)27/h3-5,7-12,20,25-26H,2,6,13-15H2,1H3
InChIKeyVCVBMJTZJORZID-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.28
Rot. Bonds8

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

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 73260059) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID73260059
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c1-2-15-29-18-11-9-17(10-12-18)21(26)19-20(16-7-4-3-5-8-16)24(13-6-14-25)23(28)22(19)27/h3-5,7-12,20,25-26H,2,6,13-15H2,1H3
InChIKeyVCVBMJTZJORZID-UHFFFAOYSA-N
XLogP3.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 27305751
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 27305777
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(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
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305809
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione (CID 73260059) is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2ccccc2)cc1.
What is the InChIKey of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is VCVBMJTZJORZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-15-29-18-11-9-17(10-12-18)21(26)19-20(16-7-4-3-5-8-16)24(13-6-14-25)23(28)22(19)27/h3-5,7-12,20,25-26H,2,6,13-15H2,1H3.
What are the key properties of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione?
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 73260059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).