(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate

C20H19NO5 — CID 2535249

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C20H19NO5/c1-4-24-19-16(6-5-9-21-19)20(23)25-11-14-10-17(22)26-18-13(3)12(2)7-8-15(14)18/h5-10H,4,11H2,1-3H3
InChIKeyNTKCVZWBUUFTHJ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.56
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate (PubChem CID 2535249) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
PubChem CID2535249
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C20H19NO5/c1-4-24-19-16(6-5-9-21-19)20(23)25-11-14-10-17(22)26-18-13(3)12(2)7-8-15(14)18/h5-10H,4,11H2,1-3H3
InChIKeyNTKCVZWBUUFTHJ-UHFFFAOYSA-N
XLogP3.56
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate (CID 2535249) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is NTKCVZWBUUFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-4-24-19-16(6-5-9-21-19)20(23)25-11-14-10-17(22)26-18-13(3)12(2)7-8-15(14)18/h5-10H,4,11H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2535249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).