methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate

C18H12N2O3 — CID 127040241

IUPACmethyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4cccnc34)nc12
InChIInChI=1S/C18H12N2O3/c1-22-18(21)13-8-3-9-14-16(13)20-17(23-14)12-7-2-5-11-6-4-10-19-15(11)12/h2-10H,1H3
InChIKeyNADLFFIDOABNDZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.83
Rot. Bonds2

About methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate

methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate (PubChem CID 127040241) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate
PubChem CID127040241
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Namemethyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(-c3cccc4cccnc34)nc12
InChIInChI=1S/C18H12N2O3/c1-22-18(21)13-8-3-9-14-16(13)20-17(23-14)12-7-2-5-11-6-4-10-19-15(11)12/h2-10H,1H3
InChIKeyNADLFFIDOABNDZ-UHFFFAOYSA-N
XLogP3.83
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate (CID 127040241) is methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(-c3cccc4cccnc34)nc12.
What is the InChIKey of methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate?
The InChIKey is NADLFFIDOABNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c1-22-18(21)13-8-3-9-14-16(13)20-17(23-14)12-7-2-5-11-6-4-10-19-15(11)12/h2-10H,1H3.
What are the key properties of methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate?
methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-quinolin-8-yl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 127040241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).