ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate

C17H15NO4 — CID 766691

IUPACethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12
InChIInChI=1S/C17H15NO4/c1-4-21-16(19)13-9(2)14-15(18-10(13)3)11-7-5-6-8-12(11)22-17(14)20/h5-8H,4H2,1-3H3
InChIKeyCBBHEFALSKDVEG-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.13
Rot. Bonds2

About ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate

ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 766691) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID766691
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12
InChIInChI=1S/C17H15NO4/c1-4-21-16(19)13-9(2)14-15(18-10(13)3)11-7-5-6-8-12(11)22-17(14)20/h5-8H,4H2,1-3H3
InChIKeyCBBHEFALSKDVEG-UHFFFAOYSA-N
XLogP3.13
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate (CID 766691) is ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12.
What is the InChIKey of ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is CBBHEFALSKDVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-4-21-16(19)13-9(2)14-15(18-10(13)3)11-7-5-6-8-12(11)22-17(14)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate?
ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-oxochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 766691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).