(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione

C23H24ClNO3 — CID 29098034

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H24ClNO3/c1-2-3-4-8-15-25-20(16-9-6-5-7-10-16)19(22(27)23(25)28)21(26)17-11-13-18(24)14-12-17/h5-7,9-14,20,26H,2-4,8,15H2,1H3/t20-/m1/s1
InChIKeyNEWGVHFUOAXKGW-HXUWFJFHSA-N
MW397.90 g/mol
LogP5.34
Rot. Bonds7

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 29098034) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
PubChem CID29098034
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H24ClNO3/c1-2-3-4-8-15-25-20(16-9-6-5-7-10-16)19(22(27)23(25)28)21(26)17-11-13-18(24)14-12-17/h5-7,9-14,20,26H,2-4,8,15H2,1H3/t20-/m1/s1
InChIKeyNEWGVHFUOAXKGW-HXUWFJFHSA-N
XLogP5.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640554
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-hexadecylpyrrolidine-2,3-dione
CID 98382758
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 124523612
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 128963275
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98397794

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione (CID 29098034) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione is CCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is NEWGVHFUOAXKGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-2-3-4-8-15-25-20(16-9-6-5-7-10-16)19(22(27)23(25)28)21(26)17-11-13-18(24)14-12-17/h5-7,9-14,20,26H,2-4,8,15H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 397.90 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 29098034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).