(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C22H15BrN2O6 — CID 1297840

IUPAC(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h1-11,19,26H,12H2/t19-/m0/s1
InChIKeyRXUDIRBOKSFULY-IBGZPJMESA-N
MW483.27 g/mol
LogP4.57
Rot. Bonds5

About (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 1297840) has the molecular formula C22H15BrN2O6 and a molecular weight of 483.27 g/mol. Its IUPAC name is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID1297840
Molecular FormulaC22H15BrN2O6
Molecular Weight483.27 g/mol
Exact Mass482.01
IUPAC Name(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h1-11,19,26H,12H2/t19-/m0/s1
InChIKeyRXUDIRBOKSFULY-IBGZPJMESA-N
XLogP4.57
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2935406
1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3475594
(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581317
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3655646
(4E,5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166335
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6169500
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1295695
(5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923603
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108596898
(4E,5R)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98322645
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612394
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 1297840) is (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is RXUDIRBOKSFULY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15BrN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h1-11,19,26H,12H2/t19-/m0/s1.
What are the key properties of (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 483.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1297840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).