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

C22H21ClN2O6 — CID 146509822

IUPACmethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C)(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C22H21ClN2O6/c1-22(11-13(12-22)21(27)28-2)30-9-8-29-19-7-6-16(24-25-19)18-10-17(26)14-4-3-5-15(23)20(14)31-18/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyXPRJWZOSYDTHEZ-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.64
Rot. Bonds7

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

methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate (PubChem CID 146509822) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate
PubChem CID146509822
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Namemethyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C)(OCCOc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)nn2)C1
InChIInChI=1S/C22H21ClN2O6/c1-22(11-13(12-22)21(27)28-2)30-9-8-29-19-7-6-16(24-25-19)18-10-17(26)14-4-3-5-15(23)20(14)31-18/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyXPRJWZOSYDTHEZ-UHFFFAOYSA-N
XLogP3.64
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate (CID 146509822) is methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate is COC(=O)C1CC(C)(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]-3-methylcyclobutane-1-carboxylate?
The InChIKey is XPRJWZOSYDTHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-22(11-13(12-22)21(27)28-2)30-9-8-29-19-7-6-16(24-25-19)18-10-17(26)14-4-3-5-15(23)20(14)31-18/h3-7,10,13H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate?
methyl 3-[2-[6-(8-chloro-4-oxochromen-2-yl)pyridazin-3-yl]oxyethoxy]-3-methylcyclobutane-1-carboxylate has a molecular weight of 444.87 g/mol, XLogP of 3.64, 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]-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 146509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).