(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

C22H24BrNO5 — CID 108660738

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C)o1
InChIInChI=1S/C22H24BrNO5/c1-4-5-6-11-24-19(17-9-7-13(2)29-17)18(21(26)22(24)27)20(25)14-8-10-16(28-3)15(23)12-14/h7-10,12,19,25H,4-6,11H2,1-3H3/b20-18-
InChIKeyPBWUDYYFYNMBDN-ZZEZOPTASA-N
MW462.34 g/mol
LogP4.97
Rot. Bonds7

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108660738) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108660738
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C)o1
InChIInChI=1S/C22H24BrNO5/c1-4-5-6-11-24-19(17-9-7-13(2)29-17)18(21(26)22(24)27)20(25)14-8-10-16(28-3)15(23)12-14/h7-10,12,19,25H,4-6,11H2,1-3H3/b20-18-
InChIKeyPBWUDYYFYNMBDN-ZZEZOPTASA-N
XLogP4.97
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660684
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660551
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660711
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660700
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660676
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659854
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660534
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660697
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-bromophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686286
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660471
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (CID 108660738) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C)o1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is PBWUDYYFYNMBDN-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-4-5-6-11-24-19(17-9-7-13(2)29-17)18(21(26)22(24)27)20(25)14-8-10-16(28-3)15(23)12-14/h7-10,12,19,25H,4-6,11H2,1-3H3/b20-18-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 462.34 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108660738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).