quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H13NO4 — CID 806742

IUPACquinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13NO4/c20-18(13-6-7-14-16(11-13)22-10-9-21-14)23-15-5-1-3-12-4-2-8-19-17(12)15/h1-8,11H,9-10H2
InChIKeyKAIWANJOKAFZJG-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.23
Rot. Bonds2

About quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 806742) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID806742
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namequinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13NO4/c20-18(13-6-7-14-16(11-13)22-10-9-21-14)23-15-5-1-3-12-4-2-8-19-17(12)15/h1-8,11H,9-10H2
InChIKeyKAIWANJOKAFZJG-UHFFFAOYSA-N
XLogP3.23
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 806742) is quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is KAIWANJOKAFZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(13-6-7-14-16(11-13)22-10-9-21-14)23-15-5-1-3-12-4-2-8-19-17(12)15/h1-8,11H,9-10H2.
What are the key properties of quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 806742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).