(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H26BrFN2O5 — CID 98128038

IUPAC(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1F
InChIInChI=1S/C25H26BrFN2O5/c1-33-20-8-5-17(15-19(20)27)23(30)21-22(16-3-6-18(26)7-4-16)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,22,30H,2,9-14H2,1H3/t22-/m0/s1
InChIKeyQWGJIZIZPVZFDB-QFIPXVFZSA-N
MW533.39 g/mol
LogP3.74
Rot. Bonds7

About (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98128038) has the molecular formula C25H26BrFN2O5 and a molecular weight of 533.39 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98128038
Molecular FormulaC25H26BrFN2O5
Molecular Weight533.39 g/mol
Exact Mass532.10
IUPAC Name(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1F
InChIInChI=1S/C25H26BrFN2O5/c1-33-20-8-5-17(15-19(20)27)23(30)21-22(16-3-6-18(26)7-4-16)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,22,30H,2,9-14H2,1H3/t22-/m0/s1
InChIKeyQWGJIZIZPVZFDB-QFIPXVFZSA-N
XLogP3.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4253701
(5S)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98128036
5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3532381
(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335660
(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335662
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335445
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386375
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3777224
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586
(4Z)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6274790
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168110

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98128038) is (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1F.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is QWGJIZIZPVZFDB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26BrFN2O5/c1-33-20-8-5-17(15-19(20)27)23(30)21-22(16-3-6-18(26)7-4-16)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,22,30H,2,9-14H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 533.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98128038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).