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

C30H31NO5 — CID 108583395

IUPAC(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C30H31NO5/c1-5-14-36-25-13-10-22(16-20(25)4)28(33)26-27(21-8-11-24(32)12-9-21)31(30(35)29(26)34)17-23-15-18(2)6-7-19(23)3/h6-13,15-16,27,32-33H,5,14,17H2,1-4H3/b28-26-
InChIKeyZXFMOTACAYCZAC-SGEDCAFJSA-N
MW485.58 g/mol
LogP5.73
Rot. Bonds7

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

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583395) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108583395
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C30H31NO5/c1-5-14-36-25-13-10-22(16-20(25)4)28(33)26-27(21-8-11-24(32)12-9-21)31(30(35)29(26)34)17-23-15-18(2)6-7-19(23)3/h6-13,15-16,27,32-33H,5,14,17H2,1-4H3/b28-26-
InChIKeyZXFMOTACAYCZAC-SGEDCAFJSA-N
XLogP5.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.73
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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583333
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583406
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583384
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583371
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583362
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709186
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597960
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594413
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594432
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592430
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640577

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583395) is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZXFMOTACAYCZAC-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO5/c1-5-14-36-25-13-10-22(16-20(25)4)28(33)26-27(21-8-11-24(32)12-9-21)31(30(35)29(26)34)17-23-15-18(2)6-7-19(23)3/h6-13,15-16,27,32-33H,5,14,17H2,1-4H3/b28-26-.
What are the key properties of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).