2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline

C18H15NO4 — CID 2768435

IUPAC2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline
SMILESCOc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C18H15NO4/c1-20-14-7-8-16(21-2)18-12(14)4-5-13(19-18)11-3-6-15-17(9-11)23-10-22-15/h3-9H,10H2,1-2H3
InChIKeyZXFPTHSTAZIDFT-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.65
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline

2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline (PubChem CID 2768435) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline
PubChem CID2768435
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline
SMILESCOc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C18H15NO4/c1-20-14-7-8-16(21-2)18-12(14)4-5-13(19-18)11-3-6-15-17(9-11)23-10-22-15/h3-9H,10H2,1-2H3
InChIKeyZXFPTHSTAZIDFT-UHFFFAOYSA-N
XLogP3.65
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline (CID 2768435) is 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline is COc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline?
The InChIKey is ZXFPTHSTAZIDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-20-14-7-8-16(21-2)18-12(14)4-5-13(19-18)11-3-6-15-17(9-11)23-10-22-15/h3-9H,10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline?
2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline has a molecular weight of 309.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5,8-dimethoxyquinoline is sourced from PubChem (CID 2768435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).