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

C23H17Cl2N3O4 — CID 1322979

IUPAC(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-2-32-15-7-4-13(5-8-15)20(29)18-19(14-6-9-16(24)17(25)12-14)28(22(31)21(18)30)23-26-10-3-11-27-23/h3-12,19,29H,2H2,1H3/t19-/m0/s1
InChIKeyNTTRVMYARXULDQ-IBGZPJMESA-N
MW470.31 g/mol
LogP4.81
Rot. Bonds5

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

(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 1322979) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID1322979
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-2-32-15-7-4-13(5-8-15)20(29)18-19(14-6-9-16(24)17(25)12-14)28(22(31)21(18)30)23-26-10-3-11-27-23/h3-12,19,29H,2H2,1H3/t19-/m0/s1
InChIKeyNTTRVMYARXULDQ-IBGZPJMESA-N
XLogP4.81
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.81
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

(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 98348603
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595106
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
(5R)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928344
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122926
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592757
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 3495187

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 1322979) is (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is NTTRVMYARXULDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-2-32-15-7-4-13(5-8-15)20(29)18-19(14-6-9-16(24)17(25)12-14)28(22(31)21(18)30)23-26-10-3-11-27-23/h3-12,19,29H,2H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
(5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 470.31 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).