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

C21H19ClN2O6 — CID 146451637

IUPACmethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OCC(O)c2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C21H19ClN2O6/c1-28-21(27)11-7-12(8-11)29-10-18(26)15-5-6-16(24-23-15)19-9-17(25)13-3-2-4-14(22)20(13)30-19/h2-6,9,11-12,18,26H,7-8,10H2,1H3
InChIKeyLCAFULHCICPRGA-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.90
Rot. Bonds6

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

methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate (PubChem CID 146451637) 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]-2-hydroxyethoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate
PubChem CID146451637
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OCC(O)c2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C21H19ClN2O6/c1-28-21(27)11-7-12(8-11)29-10-18(26)15-5-6-16(24-23-15)19-9-17(25)13-3-2-4-14(22)20(13)30-19/h2-6,9,11-12,18,26H,7-8,10H2,1H3
InChIKeyLCAFULHCICPRGA-UHFFFAOYSA-N
XLogP2.90
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate (CID 146451637) is methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate is COC(=O)C1CC(OCC(O)c2ccc(-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]-2-hydroxyethoxy]cyclobutane-1-carboxylate?
The InChIKey is LCAFULHCICPRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-28-21(27)11-7-12(8-11)29-10-18(26)15-5-6-16(24-23-15)19-9-17(25)13-3-2-4-14(22)20(13)30-19/h2-6,9,11-12,18,26H,7-8,10H2,1H3.
What are the key properties of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate?
methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]-2-hydroxyethoxy]cyclobutane-1-carboxylate has a molecular weight of 430.84 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 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]-2-hydroxyethoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 146451637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).