(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H32N2O6 — CID 28800511

IUPAC(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIInChI=1S/C27H32N2O6/c1-3-34-21-11-10-20(18-22(21)35-4-2)24-23(25(30)19-8-6-5-7-9-19)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/t24-/m1/s1
InChIKeyODMMCMVBVPTEOP-XMMPIXPASA-N
MW480.56 g/mol
LogP3.24
Rot. Bonds9

About (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28800511) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID28800511
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIInChI=1S/C27H32N2O6/c1-3-34-21-11-10-20(18-22(21)35-4-2)24-23(25(30)19-8-6-5-7-9-19)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/t24-/m1/s1
InChIKeyODMMCMVBVPTEOP-XMMPIXPASA-N
XLogP3.24
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40960187
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6119001
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5448812
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3148696
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98380533
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121659
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3345810
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28760739
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6231041

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28800511) is (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC.
What is the InChIKey of (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is ODMMCMVBVPTEOP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-34-21-11-10-20(18-22(21)35-4-2)24-23(25(30)19-8-6-5-7-9-19)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/t24-/m1/s1.
What are the key properties of (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28800511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).