(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

C25H21ClN2O4 — CID 1323876

IUPAC(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15(2)32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)14-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-15,22,29H,1-2H3/t22-/m0/s1
InChIKeyUJHPSZJFOCZCPG-QFIPXVFZSA-N
MW448.91 g/mol
LogP5.15
Rot. Bonds5

About (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 1323876) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID1323876
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15(2)32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)14-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-15,22,29H,1-2H3/t22-/m0/s1
InChIKeyUJHPSZJFOCZCPG-QFIPXVFZSA-N
XLogP5.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.15
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

(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40904823
5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3801732
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5451270
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1288431
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598813
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721417
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6710589
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 1323876) is (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is UJHPSZJFOCZCPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15(2)32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)14-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-15,22,29H,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 448.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1323876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).