2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid

C18H13NO4 — CID 682378

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyICBSLSGMOTUPAX-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.37
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid (PubChem CID 682378) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
PubChem CID682378
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)
InChIKeyICBSLSGMOTUPAX-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid (CID 682378) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid?
The InChIKey is ICBSLSGMOTUPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-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 2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 682378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).