(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate

C20H17NO4 — CID 23770695

IUPAC(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate
SMILESCC(=O)OC1(c2ccc3ccccc3n2)Oc2ccccc2OC1C
InChIInChI=1S/C20H17NO4/c1-13-20(24-14(2)22,25-18-10-6-5-9-17(18)23-13)19-12-11-15-7-3-4-8-16(15)21-19/h3-13H,1-2H3
InChIKeyVGPXRIXXLUAWOL-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.81
Rot. Bonds2

About (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate

(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate (PubChem CID 23770695) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate
PubChem CID23770695
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate
SMILESCC(=O)OC1(c2ccc3ccccc3n2)Oc2ccccc2OC1C
InChIInChI=1S/C20H17NO4/c1-13-20(24-14(2)22,25-18-10-6-5-9-17(18)23-13)19-12-11-15-7-3-4-8-16(15)21-19/h3-13H,1-2H3
InChIKeyVGPXRIXXLUAWOL-UHFFFAOYSA-N
XLogP3.81
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate?
The IUPAC name of (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate (CID 23770695) is (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate.
What is the SMILES notation for (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate?
The canonical SMILES for (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate is CC(=O)OC1(c2ccc3ccccc3n2)Oc2ccccc2OC1C.
What is the InChIKey of (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate?
The InChIKey is VGPXRIXXLUAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13-20(24-14(2)22,25-18-10-6-5-9-17(18)23-13)19-12-11-15-7-3-4-8-16(15)21-19/h3-13H,1-2H3.
What are the key properties of (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate?
(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate has a molecular weight of 335.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate is sourced from PubChem (CID 23770695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).