(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H32N2O5 — CID 6168108

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C31H32N2O5/c34-29(24-11-5-2-6-12-24)27-28(25-13-7-14-26(21-25)38-22-23-9-3-1-4-10-23)33(31(36)30(27)35)16-8-15-32-17-19-37-20-18-32/h1-7,9-14,21,28,34H,8,15-20,22H2/b29-27+
InChIKeyMFTSAZMHATYHLH-ORIPQNMZSA-N
MW512.61 g/mol
LogP4.41
Rot. Bonds9

About (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6168108) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6168108
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C31H32N2O5/c34-29(24-11-5-2-6-12-24)27-28(25-13-7-14-26(21-25)38-22-23-9-3-1-4-10-23)33(31(36)30(27)35)16-8-15-32-17-19-37-20-18-32/h1-7,9-14,21,28,34H,8,15-20,22H2/b29-27+
InChIKeyMFTSAZMHATYHLH-ORIPQNMZSA-N
XLogP4.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.41
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

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634248
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171156855
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811813
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767260
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6171077
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6168372
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3971654
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 5447493
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 5189952
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635437
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98192015
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3471634

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6168108) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MFTSAZMHATYHLH-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32N2O5/c34-29(24-11-5-2-6-12-24)27-28(25-13-7-14-26(21-25)38-22-23-9-3-1-4-10-23)33(31(36)30(27)35)16-8-15-32-17-19-37-20-18-32/h1-7,9-14,21,28,34H,8,15-20,22H2/b29-27+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6168108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).