(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C33H45NO3 — CID 98331858

IUPAC(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-30(27-22-17-15-18-23-27)29(32(36)33(34)37)31(35)28-24-19-16-20-25-28/h15-20,22-25,30,35H,2-14,21,26H2,1H3/b31-29+/t30-/m1/s1
InChIKeyBHQPOPIVZRZVAJ-VEZPTTSMSA-N
MW503.73 g/mol
LogP8.59
Rot. Bonds17

About (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98331858) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID98331858
Molecular FormulaC33H45NO3
Molecular Weight503.73 g/mol
Exact Mass503.34
IUPAC Name(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-30(27-22-17-15-18-23-27)29(32(36)33(34)37)31(35)28-24-19-16-20-25-28/h15-20,22-25,30,35H,2-14,21,26H2,1H3/b31-29+/t30-/m1/s1
InChIKeyBHQPOPIVZRZVAJ-VEZPTTSMSA-N
XLogP8.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 58.59
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'}

Analyze (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6082152
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
CID 29098034
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98366980
(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
CID 98376483
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3726593
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 98331858) is (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BHQPOPIVZRZVAJ-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-30(27-22-17-15-18-23-27)29(32(36)33(34)37)31(35)28-24-19-16-20-25-28/h15-20,22-25,30,35H,2-14,21,26H2,1H3/b31-29+/t30-/m1/s1.
What are the key properties of (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 503.73 g/mol, XLogP of 8.59, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98331858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).