3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid

C20H17ClN2O6 — CID 146451557

IUPAC3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C20H17ClN2O6/c21-14-3-1-2-13-16(24)10-17(29-19(13)14)15-4-5-18(23-22-15)28-7-6-27-12-8-11(9-12)20(25)26/h1-5,10-12H,6-9H2,(H,25,26)
InChIKeyVSSOMBWYSISXMG-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid

3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid (PubChem CID 146451557) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid
PubChem CID146451557
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Name3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C20H17ClN2O6/c21-14-3-1-2-13-16(24)10-17(29-19(13)14)15-4-5-18(23-22-15)28-7-6-27-12-8-11(9-12)20(25)26/h1-5,10-12H,6-9H2,(H,25,26)
InChIKeyVSSOMBWYSISXMG-UHFFFAOYSA-N
XLogP3.16
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid (CID 146451557) is 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1.
What is the InChIKey of 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is VSSOMBWYSISXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c21-14-3-1-2-13-16(24)10-17(29-19(13)14)15-4-5-18(23-22-15)28-7-6-27-12-8-11(9-12)20(25)26/h1-5,10-12H,6-9H2,(H,25,26).
What are the key properties of 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid?
3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 416.82 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146451557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).