(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C34H46BrNO4 — CID 98321860

IUPAC(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C34H46BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-36-31(26-20-22-29(40-2)23-21-26)30(33(38)34(36)39)32(37)27-18-17-19-28(35)25-27/h17-23,25,31,37H,3-16,24H2,1-2H3/b32-30+/t31-/m1/s1
InChIKeyXWTFMIMXKRFWTL-AHPONGEQSA-N
MW612.65 g/mol
LogP9.36
Rot. Bonds18

About (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98321860) has the molecular formula C34H46BrNO4 and a molecular weight of 612.65 g/mol. Its IUPAC name is (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98321860
Molecular FormulaC34H46BrNO4
Molecular Weight612.65 g/mol
Exact Mass611.26
IUPAC Name(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C34H46BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-36-31(26-20-22-29(40-2)23-21-26)30(33(38)34(36)39)32(37)27-18-17-19-28(35)25-27/h17-23,25,31,37H,3-16,24H2,1-2H3/b32-30+/t31-/m1/s1
InChIKeyXWTFMIMXKRFWTL-AHPONGEQSA-N
XLogP9.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
CID 98376483
(5R)-5-(4-bromophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 124523573
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
(4E,5R)-5-(4-bromophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98366832
(4E,5S)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98382521
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635044

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 98321860) is (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XWTFMIMXKRFWTL-AHPONGEQSA-N. The full InChI is InChI=1S/C34H46BrNO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-36-31(26-20-22-29(40-2)23-21-26)30(33(38)34(36)39)32(37)27-18-17-19-28(35)25-27/h17-23,25,31,37H,3-16,24H2,1-2H3/b32-30+/t31-/m1/s1.
What are the key properties of (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 612.65 g/mol, XLogP of 9.36, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98321860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).