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

C26H31NO6 — CID 108617469

IUPAC(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-3-4-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(28)12-8-18)27(15-6-16-32-2)26(31)25(22)30/h7-14,23,28-29H,3-6,15-17H2,1-2H3/b24-22-
InChIKeyMZEBTBNDWZJIMV-GYHWCHFESA-N
MW453.54 g/mol
LogP4.42
Rot. Bonds11

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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108617469) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108617469
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-3-4-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(28)12-8-18)27(15-6-16-32-2)26(31)25(22)30/h7-14,23,28-29H,3-6,15-17H2,1-2H3/b24-22-
InChIKeyMZEBTBNDWZJIMV-GYHWCHFESA-N
XLogP4.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617694
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7544565
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 664934
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380352
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 2926217
5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3688509
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649540
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585665
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108617469) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is MZEBTBNDWZJIMV-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO6/c1-3-4-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(28)12-8-18)27(15-6-16-32-2)26(31)25(22)30/h7-14,23,28-29H,3-6,15-17H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).