2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

C27H32N2O7 — CID 2926217

IUPAC2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C27H32N2O7/c1-3-4-16-35-20-12-8-19(9-13-20)25(31)23-24(29(14-5-15-34-2)27(33)26(23)32)18-6-10-21(11-7-18)36-17-22(28)30/h6-13,24,31H,3-5,14-17H2,1-2H3,(H2,28,30)
InChIKeyBFDPRTWATUMNON-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.19
Rot. Bonds13

About 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (PubChem CID 2926217) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
PubChem CID2926217
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C27H32N2O7/c1-3-4-16-35-20-12-8-19(9-13-20)25(31)23-24(29(14-5-15-34-2)27(33)26(23)32)18-6-10-21(11-7-18)36-17-22(28)30/h6-13,24,31H,3-5,14-17H2,1-2H3,(H2,28,30)
InChIKeyBFDPRTWATUMNON-UHFFFAOYSA-N
XLogP3.19
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617469
(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
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 5182537
(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
5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3688509
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7544565
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (CID 2926217) is 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The InChIKey is BFDPRTWATUMNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-3-4-16-35-20-12-8-19(9-13-20)25(31)23-24(29(14-5-15-34-2)27(33)26(23)32)18-6-10-21(11-7-18)36-17-22(28)30/h6-13,24,31H,3-5,14-17H2,1-2H3,(H2,28,30).
What are the key properties of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide has a molecular weight of 496.56 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 2926217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).