(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione

C22H20BrNO5 — CID 108665244

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20BrNO5/c1-2-9-24-19(14-5-8-16-17(12-14)29-11-10-28-16)18(21(26)22(24)27)20(25)13-3-6-15(23)7-4-13/h3-8,12,19,25H,2,9-11H2,1H3/b20-18-
InChIKeyWXQDCTZJGPUTIR-ZZEZOPTASA-N
MW458.31 g/mol
LogP4.05
Rot. Bonds4

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108665244) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108665244
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20BrNO5/c1-2-9-24-19(14-5-8-16-17(12-14)29-11-10-28-16)18(21(26)22(24)27)20(25)13-3-6-15(23)7-4-13/h3-8,12,19,25H,2,9-11H2,1H3/b20-18-
InChIKeyWXQDCTZJGPUTIR-ZZEZOPTASA-N
XLogP4.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.05
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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Related Compounds

(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108665249
(5S)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 94484343
(4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 41039921
(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108665170
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613835
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637487
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3814362
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703148
1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4508025
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620119

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione (CID 108665244) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is WXQDCTZJGPUTIR-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-2-9-24-19(14-5-8-16-17(12-14)29-11-10-28-16)18(21(26)22(24)27)20(25)13-3-6-15(23)7-4-13/h3-8,12,19,25H,2,9-11H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 458.31 g/mol, XLogP of 4.05, 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]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108665244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).