(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C25H28N2O5 — CID 1155568

IUPAC(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H28N2O5/c1-17-3-5-19(6-4-17)23(28)21-22(18-7-9-20(31-2)10-8-18)27(25(30)24(21)29)12-11-26-13-15-32-16-14-26/h3-10,22,28H,11-16H2,1-2H3/t22-/m0/s1
InChIKeyMXRAFKORRYKOIO-QFIPXVFZSA-N
MW436.51 g/mol
LogP2.76
Rot. Bonds6

About (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 1155568) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID1155568
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H28N2O5/c1-17-3-5-19(6-4-17)23(28)21-22(18-7-9-20(31-2)10-8-18)27(25(30)24(21)29)12-11-26-13-15-32-16-14-26/h3-10,22,28H,11-16H2,1-2H3/t22-/m0/s1
InChIKeyMXRAFKORRYKOIO-QFIPXVFZSA-N
XLogP2.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.76
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

(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6040969
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
[4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] 4-methoxybenzoate
CID 6026940
(4Z,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6989139
(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
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23765617
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3850529
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 41030847

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 1155568) is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is MXRAFKORRYKOIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-17-3-5-19(6-4-17)23(28)21-22(18-7-9-20(31-2)10-8-18)27(25(30)24(21)29)12-11-26-13-15-32-16-14-26/h3-10,22,28H,11-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 436.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).