(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C21H16BrNO5 — CID 5310910

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1
InChIInChI=1S/C21H16BrNO5/c1-12-4-9-16(28-12)18-17(19(24)13-5-7-14(22)8-6-13)20(25)21(26)23(18)11-15-3-2-10-27-15/h2-10,18,24H,11H2,1H3/b19-17-
InChIKeyBMFURDNCMBCAMD-ZPHPHTNESA-N
MW442.27 g/mol
LogP4.57
Rot. Bonds4

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 5310910) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID5310910
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1
InChIInChI=1S/C21H16BrNO5/c1-12-4-9-16(28-12)18-17(19(24)13-5-7-14(22)8-6-13)20(25)21(26)23(18)11-15-3-2-10-27-15/h2-10,18,24H,11H2,1H3/b19-17-
InChIKeyBMFURDNCMBCAMD-ZPHPHTNESA-N
XLogP4.57
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 5310910) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is BMFURDNCMBCAMD-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-12-4-9-16(28-12)18-17(19(24)13-5-7-14(22)8-6-13)20(25)21(26)23(18)11-15-3-2-10-27-15/h2-10,18,24H,11H2,1H3/b19-17-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 442.27 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5310910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).