methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate

C21H18N2O6 — CID 127033396

IUPACmethyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(CCOc3ccnc4cc(OC)ccc34)c2c1
InChIInChI=1S/C21H18N2O6/c1-26-14-4-5-15-16(12-14)22-8-7-18(15)28-10-9-23-17-11-13(20(24)27-2)3-6-19(17)29-21(23)25/h3-8,11-12H,9-10H2,1-2H3
InChIKeyAGJSYNQWPMYBLI-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.02
Rot. Bonds6

About methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate

methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate (PubChem CID 127033396) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate
PubChem CID127033396
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(CCOc3ccnc4cc(OC)ccc34)c2c1
InChIInChI=1S/C21H18N2O6/c1-26-14-4-5-15-16(12-14)22-8-7-18(15)28-10-9-23-17-11-13(20(24)27-2)3-6-19(17)29-21(23)25/h3-8,11-12H,9-10H2,1-2H3
InChIKeyAGJSYNQWPMYBLI-UHFFFAOYSA-N
XLogP3.02
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate (CID 127033396) is methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(=O)n(CCOc3ccnc4cc(OC)ccc34)c2c1.
What is the InChIKey of methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate?
The InChIKey is AGJSYNQWPMYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-26-14-4-5-15-16(12-14)22-8-7-18(15)28-10-9-23-17-11-13(20(24)27-2)3-6-19(17)29-21(23)25/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate?
methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(7-methoxyquinolin-4-yl)oxyethyl]-2-oxo-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 127033396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).