(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108606089

IUPAC(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2C)c1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-13-7-10-20(15-23)27(31)25-26(24-14-6-5-9-19(24)3)30(29(33)28(25)32)21-11-8-12-22(16-21)34-4/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeyJSVZNWSMNSZFBL-IMVLJIQESA-N
MW471.55 g/mol
LogP5.66
Rot. Bonds7

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606089) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606089
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2C)c1
InChIInChI=1S/C29H29NO5/c1-18(2)17-35-23-13-7-10-20(15-23)27(31)25-26(24-14-6-5-9-19(24)3)30(29(33)28(25)32)21-11-8-12-22(16-21)34-4/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeyJSVZNWSMNSZFBL-IMVLJIQESA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606176
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684917
methyl 2-[4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685004
ethyl 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685091
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650641
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579635
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108576423
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637630
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606170
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633203
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671811
(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678247

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606089) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2C)c1.
What is the InChIKey of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JSVZNWSMNSZFBL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-18(2)17-35-23-13-7-10-20(15-23)27(31)25-26(24-14-6-5-9-19(24)3)30(29(33)28(25)32)21-11-8-12-22(16-21)34-4/h5-16,18,26,31H,17H2,1-4H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).