(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate

C21H18ClNO4 — CID 29486341

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate
SMILESO=C(CCc1ccc2ccccc2n1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H18ClNO4/c22-17-9-15-11-25-13-27-21(15)16(10-17)12-26-20(24)8-7-18-6-5-14-3-1-2-4-19(14)23-18/h1-6,9-10H,7-8,11-13H2
InChIKeyQBMHXSXNARSLBJ-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.43
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate (PubChem CID 29486341) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate
PubChem CID29486341
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate
SMILESO=C(CCc1ccc2ccccc2n1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H18ClNO4/c22-17-9-15-11-25-13-27-21(15)16(10-17)12-26-20(24)8-7-18-6-5-14-3-1-2-4-19(14)23-18/h1-6,9-10H,7-8,11-13H2
InChIKeyQBMHXSXNARSLBJ-UHFFFAOYSA-N
XLogP4.43
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate (CID 29486341) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate is O=C(CCc1ccc2ccccc2n1)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate?
The InChIKey is QBMHXSXNARSLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c22-17-9-15-11-25-13-27-21(15)16(10-17)12-26-20(24)8-7-18-6-5-14-3-1-2-4-19(14)23-18/h1-6,9-10H,7-8,11-13H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate has a molecular weight of 383.83 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 29486341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).