methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate

C21H17NO6 — CID 71702586

IUPACmethyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3CC(=O)Oc4cc(C)[nH]c(=O)c43)o2)cc1
InChIInChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22-11)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26-2/h3-9,14H,10H2,1-2H3,(H,22,24)
InChIKeyKXTAUUGIHREALJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.17
Rot. Bonds3

About methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate

methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate (PubChem CID 71702586) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate
PubChem CID71702586
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namemethyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3CC(=O)Oc4cc(C)[nH]c(=O)c43)o2)cc1
InChIInChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22-11)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26-2/h3-9,14H,10H2,1-2H3,(H,22,24)
InChIKeyKXTAUUGIHREALJ-UHFFFAOYSA-N
XLogP3.17
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate (CID 71702586) is methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3CC(=O)Oc4cc(C)[nH]c(=O)c43)o2)cc1.
What is the InChIKey of methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate?
The InChIKey is KXTAUUGIHREALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-11-9-17-19(20(24)22-11)14(10-18(23)28-17)16-8-7-15(27-16)12-3-5-13(6-4-12)21(25)26-2/h3-9,14H,10H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate?
methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate has a molecular weight of 379.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)furan-2-yl]benzoate is sourced from PubChem (CID 71702586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).