bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate

C21H17NO10 — CID 2627632

IUPACbis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)OC)o3)n2)o1
InChIInChI=1S/C21H17NO10/c1-27-20(25)16-8-6-12(31-16)10-29-18(23)14-4-3-5-15(22-14)19(24)30-11-13-7-9-17(32-13)21(26)28-2/h3-9H,10-11H2,1-2H3
InChIKeyJGKAJFUTWODCPU-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.55
Rot. Bonds8

About bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate

bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 2627632) has the molecular formula C21H17NO10 and a molecular weight of 443.36 g/mol. Its IUPAC name is bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
PubChem CID2627632
Molecular FormulaC21H17NO10
Molecular Weight443.36 g/mol
Exact Mass443.09
IUPAC Namebis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)OC)o3)n2)o1
InChIInChI=1S/C21H17NO10/c1-27-20(25)16-8-6-12(31-16)10-29-18(23)14-4-3-5-15(22-14)19(24)30-11-13-7-9-17(32-13)21(26)28-2/h3-9H,10-11H2,1-2H3
InChIKeyJGKAJFUTWODCPU-UHFFFAOYSA-N
XLogP2.55
TPSA144.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
methyl 5-[(3,5-dimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2516450
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
(5-methoxycarbonylfuran-2-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385786
methyl 5-[(3,5-dichloro-4-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 9125878
methyl 5-[(2,3,4-trimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2522067
(5-methoxycarbonylfuran-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513422
methyl 5-[(3-methyl-1-benzothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 8666323
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041
methyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 2511826

Frequently Asked Questions

What is the IUPAC name of bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate (CID 2627632) is bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate is COC(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)OC)o3)n2)o1.
What is the InChIKey of bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is JGKAJFUTWODCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO10/c1-27-20(25)16-8-6-12(31-16)10-29-18(23)14-4-3-5-15(22-14)19(24)30-11-13-7-9-17(32-13)21(26)28-2/h3-9H,10-11H2,1-2H3.
What are the key properties of bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate?
bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 443.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 2627632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).