4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid

C22H17NO8 — CID 91637756

IUPAC4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid
SMILESCCOC(=O)c1c[nH]c(=O)c2c1OC(=O)CC2c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H17NO8/c1-2-29-22(28)14-10-23-20(25)18-13(9-17(24)31-19(14)18)16-8-7-15(30-16)11-3-5-12(6-4-11)21(26)27/h3-8,10,13H,2,9H2,1H3,(H,23,25)(H,26,27)
InChIKeyZTZOKDDWFXARTO-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.95
Rot. Bonds5

About 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid

4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid (PubChem CID 91637756) has the molecular formula C22H17NO8 and a molecular weight of 423.38 g/mol. Its IUPAC name is 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid
PubChem CID91637756
Molecular FormulaC22H17NO8
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC Name4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid
SMILESCCOC(=O)c1c[nH]c(=O)c2c1OC(=O)CC2c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H17NO8/c1-2-29-22(28)14-10-23-20(25)18-13(9-17(24)31-19(14)18)16-8-7-15(30-16)11-3-5-12(6-4-11)21(26)27/h3-8,10,13H,2,9H2,1H3,(H,23,25)(H,26,27)
InChIKeyZTZOKDDWFXARTO-UHFFFAOYSA-N
XLogP2.95
TPSA135.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-{1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl}-4,6-dihydroxypyridine-3-carboxylate
CID 91821833
Methyl 5-{3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl}-4,6-dihydroxypyridine-3-carboxylate
CID 91821936
methyl 5-[(1S)-1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 100021321
methyl 5-[(1R)-1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 100021324
methyl 5-[(1S)-3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124855191
methyl 5-[(1R)-3-amino-1-[5-(2-fluorophenyl)furan-2-yl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124855192
4-(5-(1-(4-Hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-methoxy-3-oxopropyl)furan-2-yl)benzoic acid
CID 71753780
Benzyl 1,3,7-trimethyl-5-(5-methylfuran-2-yl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860454
diethyl 7-(furan-2-yl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 20424178
Methyl 3-(2,4-dihydroxy-6-methylpyridin-3-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 60176584
Methyl 4-{5-[1-(2,4-dihydroxy-6-methylpyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl}benzoate
CID 60181309
methyl 4-[5-(5-hydroxy-7-methyl-2-oxo-3,4-dihydro-2H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate
CID 71702586

Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid (CID 91637756) is 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid is CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)CC2c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid?
The InChIKey is ZTZOKDDWFXARTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO8/c1-2-29-22(28)14-10-23-20(25)18-13(9-17(24)31-19(14)18)16-8-7-15(30-16)11-3-5-12(6-4-11)21(26)27/h3-8,10,13H,2,9H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid?
4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid has a molecular weight of 423.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-ethoxycarbonyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 91637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).