(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione

C23H19N3O4 — CID 98348603

IUPAC(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4/c1-2-30-17-11-9-16(10-12-17)20(27)18-19(15-7-4-3-5-8-15)26(22(29)21(18)28)23-24-13-6-14-25-23/h3-14,19,27H,2H2,1H3/b20-18+/t19-/m0/s1
InChIKeyQSYLREMGTMFJBN-WOOAAIBNSA-N
MW401.42 g/mol
LogP3.50
Rot. Bonds5

About (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione

(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 98348603) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID98348603
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4/c1-2-30-17-11-9-16(10-12-17)20(27)18-19(15-7-4-3-5-8-15)26(22(29)21(18)28)23-24-13-6-14-25-23/h3-14,19,27H,2H2,1H3/b20-18+/t19-/m0/s1
InChIKeyQSYLREMGTMFJBN-WOOAAIBNSA-N
XLogP3.50
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.50
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

(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1322979
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98381477
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5346688
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2917995
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 7460970
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 98348603) is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QSYLREMGTMFJBN-WOOAAIBNSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-2-30-17-11-9-16(10-12-17)20(27)18-19(15-7-4-3-5-8-15)26(22(29)21(18)28)23-24-13-6-14-25-23/h3-14,19,27H,2H2,1H3/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 401.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98348603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).