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

C29H29NO4 — CID 108651253

IUPAC(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1c1ccccc1C
InChIInChI=1S/C29H29NO4/c1-18(2)17-34-22-15-13-21(14-16-22)27(31)25-26(23-11-7-5-9-19(23)3)30(29(33)28(25)32)24-12-8-6-10-20(24)4/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeyDNMRLYORCCJXLY-IMVLJIQESA-N
MW455.55 g/mol
LogP5.96
Rot. Bonds6

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

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651253) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651253
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1c1ccccc1C
InChIInChI=1S/C29H29NO4/c1-18(2)17-34-22-15-13-21(14-16-22)27(31)25-26(23-11-7-5-9-19(23)3)30(29(33)28(25)32)24-12-8-6-10-20(24)4/h5-16,18,26,31H,17H2,1-4H3/b27-25+
InChIKeyDNMRLYORCCJXLY-IMVLJIQESA-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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108684683
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581171
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623464
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
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652558
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651775
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579635
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647376
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108576423
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645082

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651253) is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1c1ccccc1C.
What is the InChIKey of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DNMRLYORCCJXLY-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO4/c1-18(2)17-34-22-15-13-21(14-16-22)27(31)25-26(23-11-7-5-9-19(23)3)30(29(33)28(25)32)24-12-8-6-10-20(24)4/h5-16,18,26,31H,17H2,1-4H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)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 (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).