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

C21H19ClN2O6 — CID 146443492

IUPACmethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C21H19ClN2O6/c1-27-21(26)12-9-13(10-12)28-7-8-29-19-6-5-16(23-24-19)18-11-17(25)14-3-2-4-15(22)20(14)30-18/h2-6,11-13H,7-10H2,1H3
InChIKeyGYRAOZLKSFSLGP-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.25
Rot. Bonds7

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

methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate (PubChem CID 146443492) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate
PubChem CID146443492
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C21H19ClN2O6/c1-27-21(26)12-9-13(10-12)28-7-8-29-19-6-5-16(23-24-19)18-11-17(25)14-3-2-4-15(22)20(14)30-18/h2-6,11-13H,7-10H2,1H3
InChIKeyGYRAOZLKSFSLGP-UHFFFAOYSA-N
XLogP3.25
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate (CID 146443492) is methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate is COC(=O)C1CC(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1.
What is the InChIKey of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate?
The InChIKey is GYRAOZLKSFSLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-27-21(26)12-9-13(10-12)28-7-8-29-19-6-5-16(23-24-19)18-11-17(25)14-3-2-4-15(22)20(14)30-18/h2-6,11-13H,7-10H2,1H3.
What are the key properties of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate?
methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate has a molecular weight of 430.84 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 146443492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).