(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate

C27H22N2O7 — CID 44664673

IUPAC(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCOC(=O)c1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cc[nH+]cc2)cc1
InChIInChI=1S/C27H22N2O7/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(14-19)36-13-12-35-20)25(31)26(32)29(23)15-16-8-10-28-11-9-16/h2-11,14,23,30H,12-13,15H2,1H3/b24-22+
InChIKeyPAFOCFXCQXDLDR-ZNTNEXAZSA-N
MW486.48 g/mol
LogP1.48
Rot. Bonds5

About (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 44664673) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate
PubChem CID44664673
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCOC(=O)c1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cc[nH+]cc2)cc1
InChIInChI=1S/C27H22N2O7/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(14-19)36-13-12-35-20)25(31)26(32)29(23)15-16-8-10-28-11-9-16/h2-11,14,23,30H,12-13,15H2,1H3/b24-22+
InChIKeyPAFOCFXCQXDLDR-ZNTNEXAZSA-N
XLogP1.48
TPSA119.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
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

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
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6230633
methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997708
methyl 4-[(2R,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997591
methyl 4-[(2S,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 24867416
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6076862
methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6997219
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 41064790
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4687777
(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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41033890
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3818774

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 44664673) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate is COC(=O)c1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cc[nH+]cc2)cc1.
What is the InChIKey of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is PAFOCFXCQXDLDR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(14-19)36-13-12-35-20)25(31)26(32)29(23)15-16-8-10-28-11-9-16/h2-11,14,23,30H,12-13,15H2,1H3/b24-22+.
What are the key properties of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate?
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 486.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 44664673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).