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

C29H29NO4 — CID 108684683

IUPAC(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H29NO4/c1-18(2)17-34-23-15-13-22(14-16-23)30-26(24-8-6-5-7-20(24)4)25(28(32)29(30)33)27(31)21-11-9-19(3)10-12-21/h5-16,18,26,31H,17H2,1-4H3/b27-25-
InChIKeyHYYAHWJMHVKSQU-RFBIWTDZSA-N
MW455.55 g/mol
LogP5.96
Rot. Bonds6

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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108684683) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108684683
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H29NO4/c1-18(2)17-34-23-15-13-22(14-16-23)30-26(24-8-6-5-7-20(24)4)25(28(32)29(30)33)27(31)21-11-9-19(3)10-12-21/h5-16,18,26,31H,17H2,1-4H3/b27-25-
InChIKeyHYYAHWJMHVKSQU-RFBIWTDZSA-N
XLogP5.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.96
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

ethyl 4-[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685126
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684604
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651253
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626455
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671935
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647550
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108684651
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650994
ethyl 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685091
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108684683) is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2ccccc2C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is HYYAHWJMHVKSQU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO4/c1-18(2)17-34-23-15-13-22(14-16-23)30-26(24-8-6-5-7-20(24)4)25(28(32)29(30)33)27(31)21-11-9-19(3)10-12-21/h5-16,18,26,31H,17H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108684683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).