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

C21H19BrClNO4 — CID 98375459

IUPAC(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H19BrClNO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,25H,2,11-12H2,1H3/b19-17+/t18-/m1/s1
InChIKeySUDWOICXUZMUTQ-SELCWUDQSA-N
MW464.74 g/mol
LogP4.56
Rot. Bonds6

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

(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98375459) has the molecular formula C21H19BrClNO4 and a molecular weight of 464.74 g/mol. Its IUPAC name is (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98375459
Molecular FormulaC21H19BrClNO4
Molecular Weight464.74 g/mol
Exact Mass463.02
IUPAC Name(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H19BrClNO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,25H,2,11-12H2,1H3/b19-17+/t18-/m1/s1
InChIKeySUDWOICXUZMUTQ-SELCWUDQSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.74
LogP ≤ 54.56
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

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643130
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634663
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387024
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
4-[(E)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108641351
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98375459) is (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is SUDWOICXUZMUTQ-SELCWUDQSA-N. The full InChI is InChI=1S/C21H19BrClNO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,25H,2,11-12H2,1H3/b19-17+/t18-/m1/s1.
What are the key properties of (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 464.74 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98375459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).