(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H31NO5 — CID 108617694

IUPAC(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-3-5-7-17-32-21-14-10-19(11-15-21)24(29)22-23(18-8-12-20(28)13-9-18)27(16-6-4-2)26(31)25(22)30/h8-15,23,28-29H,3-7,16-17H2,1-2H3/b24-22-
InChIKeyREEOVTUNEIIVQA-GYHWCHFESA-N
MW437.54 g/mol
LogP5.18
Rot. Bonds10

About (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617694) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108617694
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-3-5-7-17-32-21-14-10-19(11-15-21)24(29)22-23(18-8-12-20(28)13-9-18)27(16-6-4-2)26(31)25(22)30/h8-15,23,28-29H,3-7,16-17H2,1-2H3/b24-22-
InChIKeyREEOVTUNEIIVQA-GYHWCHFESA-N
XLogP5.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617469
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7544565
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617694) is (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is REEOVTUNEIIVQA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO5/c1-3-5-7-17-32-21-14-10-19(11-15-21)24(29)22-23(18-8-12-20(28)13-9-18)27(16-6-4-2)26(31)25(22)30/h8-15,23,28-29H,3-7,16-17H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).