(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C30H37NO4 — CID 108644105

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H37NO4/c1-18(2)19-11-13-20(14-12-19)26-25(28(33)29(34)31(26)22-9-7-8-10-22)27(32)23-17-21(30(3,4)5)15-16-24(23)35-6/h11-18,22,26,32H,7-10H2,1-6H3/b27-25+
InChIKeyTZASKWAQMINVFS-IMVLJIQESA-N
MW475.63 g/mol
LogP6.48
Rot. Bonds5

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108644105) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108644105
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H37NO4/c1-18(2)19-11-13-20(14-12-19)26-25(28(33)29(34)31(26)22-9-7-8-10-22)27(32)23-17-21(30(3,4)5)15-16-24(23)35-6/h11-18,22,26,32H,7-10H2,1-6H3/b27-25+
InChIKeyTZASKWAQMINVFS-IMVLJIQESA-N
XLogP6.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.48
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)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619631
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
CID 108600444
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613035
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581855
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618059
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700747
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592978
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108616003
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600477
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612457

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108644105) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is TZASKWAQMINVFS-IMVLJIQESA-N. The full InChI is InChI=1S/C30H37NO4/c1-18(2)19-11-13-20(14-12-19)26-25(28(33)29(34)31(26)22-9-7-8-10-22)27(32)23-17-21(30(3,4)5)15-16-24(23)35-6/h11-18,22,26,32H,7-10H2,1-6H3/b27-25+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.63 g/mol, XLogP of 6.48, 5 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-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).