1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C27H25NO4 — CID 3378057

IUPAC1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H25NO4/c1-2-17-32-22-15-13-20(14-16-22)24-23(25(29)21-11-7-4-8-12-21)26(30)27(31)28(24)18-19-9-5-3-6-10-19/h3-16,24,29H,2,17-18H2,1H3
InChIKeySMAMLVUUOPAQDC-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.10
Rot. Bonds7

About 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3378057) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3378057
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H25NO4/c1-2-17-32-22-15-13-20(14-16-22)24-23(25(29)21-11-7-4-8-12-21)26(30)27(31)28(24)18-19-9-5-3-6-10-19/h3-16,24,29H,2,17-18H2,1H3
InChIKeySMAMLVUUOPAQDC-UHFFFAOYSA-N
XLogP5.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
2-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023450
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5208123
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655
(4Z)-5-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691644
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6254511
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812579

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 3378057) is 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SMAMLVUUOPAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-2-17-32-22-15-13-20(14-16-22)24-23(25(29)21-11-7-4-8-12-21)26(30)27(31)28(24)18-19-9-5-3-6-10-19/h3-16,24,29H,2,17-18H2,1H3.
What are the key properties of 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3378057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).