(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C27H22BrNO7 — CID 108700835

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H22BrNO7/c1-14-10-16(4-7-18(14)28)25(30)23-24(15-5-8-19(33-2)21(11-15)34-3)29(27(32)26(23)31)17-6-9-20-22(12-17)36-13-35-20/h4-12,24,30H,13H2,1-3H3/b25-23+
InChIKeyOLENVRIFFQDKEA-WJTDDFOZSA-N
MW552.38 g/mol
LogP5.13
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700835) has the molecular formula C27H22BrNO7 and a molecular weight of 552.38 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108700835
Molecular FormulaC27H22BrNO7
Molecular Weight552.38 g/mol
Exact Mass551.06
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H22BrNO7/c1-14-10-16(4-7-18(14)28)25(30)23-24(15-5-8-19(33-2)21(11-15)34-3)29(27(32)26(23)31)17-6-9-20-22(12-17)36-13-35-20/h4-12,24,30H,13H2,1-3H3/b25-23+
InChIKeyOLENVRIFFQDKEA-WJTDDFOZSA-N
XLogP5.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
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)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720509
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108700857
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705893
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108717645
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715746
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575950
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717702
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668503
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593156
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703544
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598305

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108700835) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OLENVRIFFQDKEA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22BrNO7/c1-14-10-16(4-7-18(14)28)25(30)23-24(15-5-8-19(33-2)21(11-15)34-3)29(27(32)26(23)31)17-6-9-20-22(12-17)36-13-35-20/h4-12,24,30H,13H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).