(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C26H22N2O6 — CID 6135929

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1
InChIInChI=1S/C26H22N2O6/c1-32-19-4-2-3-17(13-19)23-22(24(29)18-5-6-20-21(14-18)34-12-11-33-20)25(30)26(31)28(23)15-16-7-9-27-10-8-16/h2-10,13-14,23,29H,11-12,15H2,1H3/b24-22+
InChIKeyKSZBWWPFFBIAOQ-ZNTNEXAZSA-N
MW458.47 g/mol
LogP3.48
Rot. Bonds5

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6135929) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6135929
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1
InChIInChI=1S/C26H22N2O6/c1-32-19-4-2-3-17(13-19)23-22(24(29)18-5-6-20-21(14-18)34-12-11-33-20)25(30)26(31)28(23)15-16-7-9-27-10-8-16/h2-10,13-14,23,29H,11-12,15H2,1H3/b24-22+
InChIKeyKSZBWWPFFBIAOQ-ZNTNEXAZSA-N
XLogP3.48
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.48
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]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41033890
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3828313
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6284036
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135924
(5S)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 97037728
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699656
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613835
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108578298
methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3382422
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6133704
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 34311459

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 6135929) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is KSZBWWPFFBIAOQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-32-19-4-2-3-17(13-19)23-22(24(29)18-5-6-20-21(14-18)34-12-11-33-20)25(30)26(31)28(23)15-16-7-9-27-10-8-16/h2-10,13-14,23,29H,11-12,15H2,1H3/b24-22+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6135929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).