2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline

C17H13NO3 — CID 44569226

IUPAC2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline
SMILESCOc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C17H13NO3/c1-19-13-4-6-15-11(8-13)2-5-14(18-15)12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3
InChIKeyVDYQPGFCLJNJTN-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.64
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline

2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline (PubChem CID 44569226) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline
PubChem CID44569226
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline
SMILESCOc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C17H13NO3/c1-19-13-4-6-15-11(8-13)2-5-14(18-15)12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3
InChIKeyVDYQPGFCLJNJTN-UHFFFAOYSA-N
XLogP3.64
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline (CID 44569226) is 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline is COc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline?
The InChIKey is VDYQPGFCLJNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-13-4-6-15-11(8-13)2-5-14(18-15)12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline?
2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline has a molecular weight of 279.30 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-methoxyquinoline is sourced from PubChem (CID 44569226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).