5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione

C26H31NO5 — CID 73262950

IUPAC5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C26H31NO5/c1-5-6-15-31-20-11-7-18(8-12-20)23-22(25(29)26(30)27(23)4)24(28)19-9-13-21(14-10-19)32-16-17(2)3/h7-14,17,23,28H,5-6,15-16H2,1-4H3
InChIKeyMGJSDTRFAFFUJO-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.95
Rot. Bonds9

About 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 73262950) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID73262950
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C26H31NO5/c1-5-6-15-31-20-11-7-18(8-12-20)23-22(25(29)26(30)27(23)4)24(28)19-9-13-21(14-10-19)32-16-17(2)3/h7-14,17,23,28H,5-6,15-16H2,1-4H3
InChIKeyMGJSDTRFAFFUJO-UHFFFAOYSA-N
XLogP4.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.95
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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513885
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4512191
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108617776
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671847
5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
CID 73262948
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380352
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649124
(5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41033246
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588756

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione (CID 73262950) is 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2C)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is MGJSDTRFAFFUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-6-15-31-20-11-7-18(8-12-20)23-22(25(29)26(30)27(23)4)24(28)19-9-13-21(14-10-19)32-16-17(2)3/h7-14,17,23,28H,5-6,15-16H2,1-4H3.
What are the key properties of 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 73262950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).