[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate

C20H12N2O5 — CID 140506802

IUPAC[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(-c2cc(=O)c3[nH]ccc(=O)c3o2)cc1)c1cccnc1
InChIInChI=1S/C20H12N2O5/c23-15-7-9-22-18-16(24)10-17(27-19(15)18)12-3-5-14(6-4-12)26-20(25)13-2-1-8-21-11-13/h1-11H,(H,22,23)
InChIKeyCOAAYFWWAHYSQA-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.76
Rot. Bonds3

About [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate

[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate (PubChem CID 140506802) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate
PubChem CID140506802
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(-c2cc(=O)c3[nH]ccc(=O)c3o2)cc1)c1cccnc1
InChIInChI=1S/C20H12N2O5/c23-15-7-9-22-18-16(24)10-17(27-19(15)18)12-3-5-14(6-4-12)26-20(25)13-2-1-8-21-11-13/h1-11H,(H,22,23)
InChIKeyCOAAYFWWAHYSQA-UHFFFAOYSA-N
XLogP2.76
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 140506613
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CID 140506791
[4-(5-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506708
[4-[(2-phenylchromen-4-ylidene)amino]phenyl] pyridine-3-carboxylate
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[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
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[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
CID 2245682
[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506681
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977

Frequently Asked Questions

What is the IUPAC name of [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate (CID 140506802) is [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(-c2cc(=O)c3[nH]ccc(=O)c3o2)cc1)c1cccnc1.
What is the InChIKey of [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
The InChIKey is COAAYFWWAHYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-15-7-9-22-18-16(24)10-17(27-19(15)18)12-3-5-14(6-4-12)26-20(25)13-2-1-8-21-11-13/h1-11H,(H,22,23).
What are the key properties of [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate?
[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate has a molecular weight of 360.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).