dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate

C25H19NO8 — CID 134270722

IUPACdibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate
SMILESCOCc1c(C(=O)OCc2ccccc2)nc2c(c1C(=O)OCc1ccccc1)C(=O)OC2=O
InChIInChI=1S/C25H19NO8/c1-31-14-17-18(22(27)32-12-15-8-4-2-5-9-15)19-21(25(30)34-23(19)28)26-20(17)24(29)33-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChIKeyWPQGALUUVBBSTR-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.25
Rot. Bonds8

About dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate

dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate (PubChem CID 134270722) has the molecular formula C25H19NO8 and a molecular weight of 461.43 g/mol. Its IUPAC name is dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate
PubChem CID134270722
Molecular FormulaC25H19NO8
Molecular Weight461.43 g/mol
Exact Mass461.11
IUPAC Namedibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate
SMILESCOCc1c(C(=O)OCc2ccccc2)nc2c(c1C(=O)OCc1ccccc1)C(=O)OC2=O
InChIInChI=1S/C25H19NO8/c1-31-14-17-18(22(27)32-12-15-8-4-2-5-9-15)19-21(25(30)34-23(19)28)26-20(17)24(29)33-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChIKeyWPQGALUUVBBSTR-UHFFFAOYSA-N
XLogP3.25
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 167060658
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
CID 154082367
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
methoxymethylbenzene;silane
CID 174277199
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate?
The IUPAC name of dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate (CID 134270722) is dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate.
What is the SMILES notation for dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate?
The canonical SMILES for dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate is COCc1c(C(=O)OCc2ccccc2)nc2c(c1C(=O)OCc1ccccc1)C(=O)OC2=O.
What is the InChIKey of dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate?
The InChIKey is WPQGALUUVBBSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO8/c1-31-14-17-18(22(27)32-12-15-8-4-2-5-9-15)19-21(25(30)34-23(19)28)26-20(17)24(29)33-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3.
What are the key properties of dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate?
dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate has a molecular weight of 461.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate is sourced from PubChem (CID 134270722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).