(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C28H32N2O5 — CID 40845504

IUPAC(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C28H32N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h3-4,6-11,19,25,31H,1,5,12-18H2,2H3/t25-/m0/s1
InChIKeyZRKIGVASKVMMFI-VWLOTQADSA-N
MW476.57 g/mol
LogP3.70
Rot. Bonds9

About (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40845504) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40845504
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C28H32N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h3-4,6-11,19,25,31H,1,5,12-18H2,2H3/t25-/m0/s1
InChIKeyZRKIGVASKVMMFI-VWLOTQADSA-N
XLogP3.70
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.70
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767260
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191859
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40839080
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977634
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28762819
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40861068
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98192015
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40846174
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5389470
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 661845
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 26821556
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767752

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 40845504) is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZRKIGVASKVMMFI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-16-35-23-7-4-6-22(19-23)25-24(26(31)21-10-8-20(2)9-11-21)27(32)28(33)30(25)13-5-12-29-14-17-34-18-15-29/h3-4,6-11,19,25,31H,1,5,12-18H2,2H3/t25-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.57 g/mol, XLogP of 3.70, 9 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]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40845504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).