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

C27H25NO5 — CID 108616749

IUPAC(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H25NO5/c1-3-15-33-22-14-11-19(16-17(22)2)25(30)23-24(18-9-12-21(29)13-10-18)28(27(32)26(23)31)20-7-5-4-6-8-20/h4-14,16,24,29-30H,3,15H2,1-2H3/b25-23-
InChIKeyPNRQXNXKJPKHEG-BZZOAKBMSA-N
MW443.50 g/mol
LogP5.12
Rot. Bonds6

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

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108616749) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108616749
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H25NO5/c1-3-15-33-22-14-11-19(16-17(22)2)25(30)23-24(18-9-12-21(29)13-10-18)28(27(32)26(23)31)20-7-5-4-6-8-20/h4-14,16,24,29-30H,3,15H2,1-2H3/b25-23-
InChIKeyPNRQXNXKJPKHEG-BZZOAKBMSA-N
XLogP5.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.12
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

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616663
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612269
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669518
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678557
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668997
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614315
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642524
propyl 3-[(3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708671
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717095

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108616749) is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is PNRQXNXKJPKHEG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-15-33-22-14-11-19(16-17(22)2)25(30)23-24(18-9-12-21(29)13-10-18)28(27(32)26(23)31)20-7-5-4-6-8-20/h4-14,16,24,29-30H,3,15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108616749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).