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

C17H15NO5 — CID 71754784

IUPACmethyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Oc3cc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H15NO5/c1-9-7-13-15(16(20)18-9)12(8-14(19)23-13)10-3-5-11(6-4-10)17(21)22-2/h3-7,12H,8H2,1-2H3,(H,18,20)
InChIKeyWQJHTWMREUGZRO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.91
Rot. Bonds2

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

methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate (PubChem CID 71754784) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate
PubChem CID71754784
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Oc3cc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H15NO5/c1-9-7-13-15(16(20)18-9)12(8-14(19)23-13)10-3-5-11(6-4-10)17(21)22-2/h3-7,12H,8H2,1-2H3,(H,18,20)
InChIKeyWQJHTWMREUGZRO-UHFFFAOYSA-N
XLogP1.91
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The IUPAC name of methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate (CID 71754784) is methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The canonical SMILES for methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate is COC(=O)c1ccc(C2CC(=O)Oc3cc(C)[nH]c(=O)c32)cc1.
What is the InChIKey of methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The InChIKey is WQJHTWMREUGZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-9-7-13-15(16(20)18-9)12(8-14(19)23-13)10-3-5-11(6-4-10)17(21)22-2/h3-7,12H,8H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate?
methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methyl-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridin-4-yl)benzoate is sourced from PubChem (CID 71754784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).