(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione

C33H44BrNO3 — CID 98376483

IUPAC(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H44BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-35-30(26-20-16-15-17-21-26)29(32(37)33(35)38)31(36)27-22-19-23-28(34)25-27/h15-17,19-23,25,30,36H,2-14,18,24H2,1H3/b31-29+/t30-/m0/s1
InChIKeyUKEWEEPYOUHBLJ-QMMFTLRZSA-N
MW582.62 g/mol
LogP9.35
Rot. Bonds17

About (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione

(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 98376483) has the molecular formula C33H44BrNO3 and a molecular weight of 582.62 g/mol. Its IUPAC name is (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
PubChem CID98376483
Molecular FormulaC33H44BrNO3
Molecular Weight582.62 g/mol
Exact Mass581.25
IUPAC Name(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H44BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-35-30(26-20-16-15-17-21-26)29(32(37)33(35)38)31(36)27-22-19-23-28(34)25-27/h15-17,19-23,25,30,36H,2-14,18,24H2,1H3/b31-29+/t30-/m0/s1
InChIKeyUKEWEEPYOUHBLJ-QMMFTLRZSA-N
XLogP9.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 59.35
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

(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98321860
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
(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
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640621
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
(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
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617848

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione (CID 98376483) is (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is UKEWEEPYOUHBLJ-QMMFTLRZSA-N. The full InChI is InChI=1S/C33H44BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-35-30(26-20-16-15-17-21-26)29(32(37)33(35)38)31(36)27-22-19-23-28(34)25-27/h15-17,19-23,25,30,36H,2-14,18,24H2,1H3/b31-29+/t30-/m0/s1.
What are the key properties of (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 582.62 g/mol, XLogP of 9.35, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98376483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).