(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

C29H35NO4 — CID 108619631

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(C)c1
InChIInChI=1S/C29H35NO4/c1-18-10-9-11-19(16-18)25-24(27(32)28(33)30(25)21-12-7-6-8-13-21)26(31)22-17-20(29(2,3)4)14-15-23(22)34-5/h9-11,14-17,21,25,31H,6-8,12-13H2,1-5H3/b26-24+
InChIKeyOZBLLWHOPXEVQE-SHHOIMCASA-N
MW461.60 g/mol
LogP6.06
Rot. Bonds4

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108619631) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108619631
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(C)c1
InChIInChI=1S/C29H35NO4/c1-18-10-9-11-19(16-18)25-24(27(32)28(33)30(25)21-12-7-6-8-13-21)26(31)22-17-20(29(2,3)4)14-15-23(22)34-5/h9-11,14-17,21,25,31H,6-8,12-13H2,1-5H3/b26-24+
InChIKeyOZBLLWHOPXEVQE-SHHOIMCASA-N
XLogP6.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.06
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

(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619706
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619651
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644105
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619657
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620413
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648823
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613035
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660237
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
CID 108600444

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108619631) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1cccc(C)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OZBLLWHOPXEVQE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H35NO4/c1-18-10-9-11-19(16-18)25-24(27(32)28(33)30(25)21-12-7-6-8-13-21)26(31)22-17-20(29(2,3)4)14-15-23(22)34-5/h9-11,14-17,21,25,31H,6-8,12-13H2,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.60 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).