(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

C25H25ClN2O5 — CID 110277575

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCCC2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25ClN2O5/c26-18-6-4-5-16(13-18)22-21(23(29)17-7-8-19-20(14-17)33-15-32-19)24(30)25(31)28(22)12-11-27-9-2-1-3-10-27/h4-8,13-14,22,29H,1-3,9-12,15H2/b23-21+
InChIKeyKIQUBGJXXBJXET-XTQSDGFTSA-N
MW468.94 g/mol
LogP3.98
Rot. Bonds5

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277575) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277575
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCCC2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25ClN2O5/c26-18-6-4-5-16(13-18)22-21(23(29)17-7-8-19-20(14-17)33-15-32-19)24(30)25(31)28(22)12-11-27-9-2-1-3-10-27/h4-8,13-14,22,29H,1-3,9-12,15H2/b23-21+
InChIKeyKIQUBGJXXBJXET-XTQSDGFTSA-N
XLogP3.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277595
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 7897189
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 110277605
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864082
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98381917
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98325422
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3471264
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1288805
5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 2944794
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277404
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380026
(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 (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277575) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCCCC2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is KIQUBGJXXBJXET-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c26-18-6-4-5-16(13-18)22-21(23(29)17-7-8-19-20(14-17)33-15-32-19)24(30)25(31)28(22)12-11-27-9-2-1-3-10-27/h4-8,13-14,22,29H,1-3,9-12,15H2/b23-21+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 468.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).