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

C29H35N3O7 — CID 5182537

IUPAC2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C29H35N3O7/c1-2-3-16-38-22-10-6-21(7-11-22)27(34)25-26(20-4-8-23(9-5-20)39-19-24(30)33)32(29(36)28(25)35)13-12-31-14-17-37-18-15-31/h4-11,26,34H,2-3,12-19H2,1H3,(H2,30,33)
InChIKeyJROBTVKQIGFECI-UHFFFAOYSA-N
MW537.61 g/mol
LogP2.48
Rot. Bonds12

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

2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (PubChem CID 5182537) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
PubChem CID5182537
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCC(N)=O)cc2)cc1
InChIInChI=1S/C29H35N3O7/c1-2-3-16-38-22-10-6-21(7-11-22)27(34)25-26(20-4-8-23(9-5-20)39-19-24(30)33)32(29(36)28(25)35)13-12-31-14-17-37-18-15-31/h4-11,26,34H,2-3,12-19H2,1H3,(H2,30,33)
InChIKeyJROBTVKQIGFECI-UHFFFAOYSA-N
XLogP2.48
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799476
2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 1033380
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6294786
5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191617
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3813780
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 2926217
2-[4-[3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 5185095
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 6077508
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40977379
5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5185743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (CID 5182537) is 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The InChIKey is JROBTVKQIGFECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-2-3-16-38-22-10-6-21(7-11-22)27(34)25-26(20-4-8-23(9-5-20)39-19-24(30)33)32(29(36)28(25)35)13-12-31-14-17-37-18-15-31/h4-11,26,34H,2-3,12-19H2,1H3,(H2,30,33).
What are the key properties of 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide has a molecular weight of 537.61 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 5182537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).