(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione

C34H46BrNO3 — CID 46859409

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C34H46BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-36-31(27-19-17-26(2)18-20-27)30(33(38)34(36)39)32(37)28-21-23-29(35)24-22-28/h17-24,31,37H,3-16,25H2,1-2H3/b32-30-
InChIKeyDTGNGLLZFKEGDE-GCUVURNUSA-N
MW596.65 g/mol
LogP9.66
Rot. Bonds17

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 46859409) has the molecular formula C34H46BrNO3 and a molecular weight of 596.65 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID46859409
Molecular FormulaC34H46BrNO3
Molecular Weight596.65 g/mol
Exact Mass595.27
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C34H46BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-36-31(27-19-17-26(2)18-20-27)30(33(38)34(36)39)32(37)28-21-23-29(35)24-22-28/h17-24,31,37H,3-16,25H2,1-2H3/b32-30-
InChIKeyDTGNGLLZFKEGDE-GCUVURNUSA-N
XLogP9.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 59.66
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

5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98328943
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
6-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98338243
(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
(5R)-5-(4-bromophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 124523573
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112523
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 46859409) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(C)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DTGNGLLZFKEGDE-GCUVURNUSA-N. The full InChI is InChI=1S/C34H46BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-36-31(27-19-17-26(2)18-20-27)30(33(38)34(36)39)32(37)28-21-23-29(35)24-22-28/h17-24,31,37H,3-16,25H2,1-2H3/b32-30-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 596.65 g/mol, XLogP of 9.66, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 46859409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).