(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C24H24BrNO7 — CID 108611539

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CC2CCCO2)cc1O
InChIInChI=1S/C24H24BrNO7/c1-31-18-7-6-14(10-16(18)25)22(28)20-21(13-5-8-19(32-2)17(27)11-13)26(24(30)23(20)29)12-15-4-3-9-33-15/h5-8,10-11,15,21,27-28H,3-4,9,12H2,1-2H3/b22-20-
InChIKeyRVLWDOKZKMHXSN-XDOYNYLZSA-N
MW518.36 g/mol
LogP3.77
Rot. Bonds6

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108611539) has the molecular formula C24H24BrNO7 and a molecular weight of 518.36 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108611539
Molecular FormulaC24H24BrNO7
Molecular Weight518.36 g/mol
Exact Mass517.07
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CC2CCCO2)cc1O
InChIInChI=1S/C24H24BrNO7/c1-31-18-7-6-14(10-16(18)25)22(28)20-21(13-5-8-19(32-2)17(27)11-13)26(24(30)23(20)29)12-15-4-3-9-33-15/h5-8,10-11,15,21,27-28H,3-4,9,12H2,1-2H3/b22-20-
InChIKeyRVLWDOKZKMHXSN-XDOYNYLZSA-N
XLogP3.77
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651370
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659854
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655967
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080378
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108611522
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4635531
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108611713
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108611539) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2CC2CCCO2)cc1O.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RVLWDOKZKMHXSN-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H24BrNO7/c1-31-18-7-6-14(10-16(18)25)22(28)20-21(13-5-8-19(32-2)17(27)11-13)26(24(30)23(20)29)12-15-4-3-9-33-15/h5-8,10-11,15,21,27-28H,3-4,9,12H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 518.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108611539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).