(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C22H21NO7 — CID 108655903

IUPAC(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO7/c24-20(13-5-6-15-17(11-13)30-10-9-29-15)18-19(16-4-2-8-28-16)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,8,11,14,19,24H,1,3,7,9-10,12H2/b20-18-
InChIKeyAWLKCDVHNTVSQK-ZZEZOPTASA-N
MW411.41 g/mol
LogP2.65
Rot. Bonds4

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108655903) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108655903
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO7/c24-20(13-5-6-15-17(11-13)30-10-9-29-15)18-19(16-4-2-8-28-16)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,8,11,14,19,24H,1,3,7,9-10,12H2/b20-18-
InChIKeyAWLKCDVHNTVSQK-ZZEZOPTASA-N
XLogP2.65
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.65
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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1033626
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1297946
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945434
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655947
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655967
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3427187
(5R)-5-(1,3-benzodioxol-5-yl)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037932
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655955
(5S)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308725
(5R)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308728
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6133705

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108655903) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AWLKCDVHNTVSQK-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21NO7/c24-20(13-5-6-15-17(11-13)30-10-9-29-15)18-19(16-4-2-8-28-16)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,8,11,14,19,24H,1,3,7,9-10,12H2/b20-18-.
What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 411.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).