(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C30H39NO5 — CID 98420517

IUPAC(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C30H39NO5/c1-7-8-18-36-24-15-12-22(19-20(24)2)27(32)25-26(21-10-13-23(14-11-21)30(3,4)5)31(16-9-17-35-6)29(34)28(25)33/h10-15,19,26,32H,7-9,16-18H2,1-6H3/b27-25+/t26-/m0/s1
InChIKeyDSDFYUPLVGMRIJ-CZNAVJSXSA-N
MW493.64 g/mol
LogP5.93
Rot. Bonds10

About (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98420517) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98420517
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C30H39NO5/c1-7-8-18-36-24-15-12-22(19-20(24)2)27(32)25-26(21-10-13-23(14-11-21)30(3,4)5)31(16-9-17-35-6)29(34)28(25)33/h10-15,19,26,32H,7-9,16-18H2,1-6H3/b27-25+/t26-/m0/s1
InChIKeyDSDFYUPLVGMRIJ-CZNAVJSXSA-N
XLogP5.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41043325
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620795
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348439
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635541
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6081385
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(4E,5R)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420516
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047
(4E,5S)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420515
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108620799
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585665
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585628

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98420517) is (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is DSDFYUPLVGMRIJ-CZNAVJSXSA-N. The full InChI is InChI=1S/C30H39NO5/c1-7-8-18-36-24-15-12-22(19-20(24)2)27(32)25-26(21-10-13-23(14-11-21)30(3,4)5)31(16-9-17-35-6)29(34)28(25)33/h10-15,19,26,32H,7-9,16-18H2,1-6H3/b27-25+/t26-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 493.64 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98420517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).