6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline

C22H21NO4 — CID 19746113

IUPAC6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline
SMILESCOC1(c2ccc3c(c2)OC(c2ccc4ncccc4c2)O3)CCOCC1
InChIInChI=1S/C22H21NO4/c1-24-22(8-11-25-12-9-22)17-5-7-19-20(14-17)27-21(26-19)16-4-6-18-15(13-16)3-2-10-23-18/h2-7,10,13-14,21H,8-9,11-12H2,1H3
InChIKeyHJPGNMAGJIGEJZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.36
Rot. Bonds3

About 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline

6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline (PubChem CID 19746113) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline.

Molecular Properties

Compound Name6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline
PubChem CID19746113
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline
SMILESCOC1(c2ccc3c(c2)OC(c2ccc4ncccc4c2)O3)CCOCC1
InChIInChI=1S/C22H21NO4/c1-24-22(8-11-25-12-9-22)17-5-7-19-20(14-17)27-21(26-19)16-4-6-18-15(13-16)3-2-10-23-18/h2-7,10,13-14,21H,8-9,11-12H2,1H3
InChIKeyHJPGNMAGJIGEJZ-UHFFFAOYSA-N
XLogP4.36
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline?
The IUPAC name of 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline (CID 19746113) is 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline.
What is the SMILES notation for 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline?
The canonical SMILES for 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline is COC1(c2ccc3c(c2)OC(c2ccc4ncccc4c2)O3)CCOCC1.
What is the InChIKey of 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline?
The InChIKey is HJPGNMAGJIGEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-24-22(8-11-25-12-9-22)17-5-7-19-20(14-17)27-21(26-19)16-4-6-18-15(13-16)3-2-10-23-18/h2-7,10,13-14,21H,8-9,11-12H2,1H3.
What are the key properties of 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline?
6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline has a molecular weight of 363.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methoxyoxan-4-yl)-1,3-benzodioxol-2-yl]quinoline is sourced from PubChem (CID 19746113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).