(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C26H23NO5 — CID 41038989

IUPAC(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23NO5/c1-31-16-15-27-23(19-11-8-14-21(17-19)32-20-12-6-3-7-13-20)22(25(29)26(27)30)24(28)18-9-4-2-5-10-18/h2-14,17,23,28H,15-16H2,1H3/t23-/m0/s1
InChIKeyKVEBKNMIVTVMLM-QHCPKHFHSA-N
MW429.47 g/mol
LogP4.55
Rot. Bonds7

About (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41038989) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41038989
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23NO5/c1-31-16-15-27-23(19-11-8-14-21(17-19)32-20-12-6-3-7-13-20)22(25(29)26(27)30)24(28)18-9-4-2-5-10-18/h2-14,17,23,28H,15-16H2,1H3/t23-/m0/s1
InChIKeyKVEBKNMIVTVMLM-QHCPKHFHSA-N
XLogP4.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 18811596
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4632136
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108711648
4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 2923435
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 7074312
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 41038989) is (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KVEBKNMIVTVMLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23NO5/c1-31-16-15-27-23(19-11-8-14-21(17-19)32-20-12-6-3-7-13-20)22(25(29)26(27)30)24(28)18-9-4-2-5-10-18/h2-14,17,23,28H,15-16H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 429.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41038989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).