4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C27H31BrN2O5 — CID 3345307

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H31BrN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,31H,2-3,12-18H2,1H3
InChIKeyNEPCIGGMUHZOPH-UHFFFAOYSA-N
MW543.46 g/mol
LogP4.38
Rot. Bonds9

About 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3345307) has the molecular formula C27H31BrN2O5 and a molecular weight of 543.46 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3345307
Molecular FormulaC27H31BrN2O5
Molecular Weight543.46 g/mol
Exact Mass542.14
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H31BrN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,31H,2-3,12-18H2,1H3
InChIKeyNEPCIGGMUHZOPH-UHFFFAOYSA-N
XLogP4.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799107
4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171151629
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98320574
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
5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3469675
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386320
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3829123
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28747956
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6152733
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 3345307) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NEPCIGGMUHZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,31H,2-3,12-18H2,1H3.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.46 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3345307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).