(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione

C25H26ClNO7 — CID 108665144

IUPAC(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26ClNO7/c1-4-5-8-27-22(14-6-7-17-20(11-14)34-10-9-33-17)21(24(29)25(27)30)23(28)15-12-16(26)19(32-3)13-18(15)31-2/h6-7,11-13,22,28H,4-5,8-10H2,1-3H3/b23-21+
InChIKeyHZPJAFFTWKRTRF-XTQSDGFTSA-N
MW487.94 g/mol
LogP4.35
Rot. Bonds7

About (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione (PubChem CID 108665144) has the molecular formula C25H26ClNO7 and a molecular weight of 487.94 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione
PubChem CID108665144
Molecular FormulaC25H26ClNO7
Molecular Weight487.94 g/mol
Exact Mass487.14
IUPAC Name(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26ClNO7/c1-4-5-8-27-22(14-6-7-17-20(11-14)34-10-9-33-17)21(24(29)25(27)30)23(28)15-12-16(26)19(32-3)13-18(15)31-2/h6-7,11-13,22,28H,4-5,8-10H2,1-3H3/b23-21+
InChIKeyHZPJAFFTWKRTRF-XTQSDGFTSA-N
XLogP4.35
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.35
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)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108665161
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617835
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612615
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617518
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620169
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613933
(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108665170
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641403
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108693259

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione (CID 108665144) is (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione?
The InChIKey is HZPJAFFTWKRTRF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26ClNO7/c1-4-5-8-27-22(14-6-7-17-20(11-14)34-10-9-33-17)21(24(29)25(27)30)23(28)15-12-16(26)19(32-3)13-18(15)31-2/h6-7,11-13,22,28H,4-5,8-10H2,1-3H3/b23-21+.
What are the key properties of (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione has a molecular weight of 487.94 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).