7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C18H13NO4 — CID 69167722

IUPAC7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3ncccc3c2)cc2c1OCCO2
InChIInChI=1S/C18H13NO4/c20-18(21)14-9-13(10-16-17(14)23-7-6-22-16)11-3-4-15-12(8-11)2-1-5-19-15/h1-5,8-10H,6-7H2,(H,20,21)
InChIKeyPESPFPRHIGZXSB-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.37
Rot. Bonds2

About 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69167722) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69167722
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3ncccc3c2)cc2c1OCCO2
InChIInChI=1S/C18H13NO4/c20-18(21)14-9-13(10-16-17(14)23-7-6-22-16)11-3-4-15-12(8-11)2-1-5-19-15/h1-5,8-10H,6-7H2,(H,20,21)
InChIKeyPESPFPRHIGZXSB-UHFFFAOYSA-N
XLogP3.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168955
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69166929
5-fluoro-2-quinolin-6-ylbenzoic acid
CID 81224039
9-quinolin-6-yl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 178046081
2-quinolin-6-yl-4,5-dihydro-1,3-oxazole
CID 174566262
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167864
7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167127
ethane;quinoline-6-carboxylic acid
CID 91364452
5-quinolin-6-ylthiophene-3-carboxylic acid
CID 81224740
7-pyridin-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 17486419

Frequently Asked Questions

What is the IUPAC name of 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69167722) is 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cc(-c2ccc3ncccc3c2)cc2c1OCCO2.
What is the InChIKey of 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is PESPFPRHIGZXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(21)14-9-13(10-16-17(14)23-7-6-22-16)11-3-4-15-12(8-11)2-1-5-19-15/h1-5,8-10H,6-7H2,(H,20,21).
What are the key properties of 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69167722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).