ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate

C18H15NO5 — CID 46229591

IUPACethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OC)nc3)ccc2oc1=O
InChIInChI=1S/C18H15NO5/c1-3-23-17(20)14-9-13-8-11(4-6-15(13)24-18(14)21)12-5-7-16(22-2)19-10-12/h4-10H,3H2,1-2H3
InChIKeyBXYROBXRQXCYFD-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.04
Rot. Bonds4

About ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate

ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate (PubChem CID 46229591) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate
PubChem CID46229591
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Nameethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(OC)nc3)ccc2oc1=O
InChIInChI=1S/C18H15NO5/c1-3-23-17(20)14-9-13-8-11(4-6-15(13)24-18(14)21)12-5-7-16(22-2)19-10-12/h4-10H,3H2,1-2H3
InChIKeyBXYROBXRQXCYFD-UHFFFAOYSA-N
XLogP3.04
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.04
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 ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate (CID 46229591) is ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(OC)nc3)ccc2oc1=O.
What is the InChIKey of ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate?
The InChIKey is BXYROBXRQXCYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-3-23-17(20)14-9-13-8-11(4-6-15(13)24-18(14)21)12-5-7-16(22-2)19-10-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate?
ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-methoxy-3-pyridinyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 46229591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).