(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C33H36N2O6 — CID 6122018

IUPAC(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C33H36N2O6/c1-2-3-19-40-27-13-8-10-25(23-27)31(36)29-30(24-9-7-14-28(22-24)41-26-11-5-4-6-12-26)35(33(38)32(29)37)16-15-34-17-20-39-21-18-34/h4-14,22-23,30,36H,2-3,15-21H2,1H3/b31-29+
InChIKeyHNMVCXHHOPDRGP-OWWNRXNESA-N
MW556.66 g/mol
LogP5.41
Rot. Bonds11

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6122018) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6122018
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C33H36N2O6/c1-2-3-19-40-27-13-8-10-25(23-27)31(36)29-30(24-9-7-14-28(22-24)41-26-11-5-4-6-12-26)35(33(38)32(29)37)16-15-34-17-20-39-21-18-34/h4-14,22-23,30,36H,2-3,15-21H2,1H3/b31-29+
InChIKeyHNMVCXHHOPDRGP-OWWNRXNESA-N
XLogP5.41
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
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

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4635890
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
(4E)-5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171558
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121543
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4658841
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171486
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 73260554
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635891
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171628
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122543
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 6122018) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HNMVCXHHOPDRGP-OWWNRXNESA-N. The full InChI is InChI=1S/C33H36N2O6/c1-2-3-19-40-27-13-8-10-25(23-27)31(36)29-30(24-9-7-14-28(22-24)41-26-11-5-4-6-12-26)35(33(38)32(29)37)16-15-34-17-20-39-21-18-34/h4-14,22-23,30,36H,2-3,15-21H2,1H3/b31-29+.
What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 556.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6122018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).