2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one

C22H23NO3 — CID 10450485

IUPAC2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
SMILESO=c1cc(CCCCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C22H23NO3/c24-20-14-17(23-19-10-6-5-9-18(19)20)8-4-2-1-3-7-16-11-12-21-22(13-16)26-15-25-21/h5-6,9-14H,1-4,7-8,15H2,(H,23,24)
InChIKeyCKZPIJIYEBHURL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.60
Rot. Bonds7

About 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one

2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one (PubChem CID 10450485) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
PubChem CID10450485
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
SMILESO=c1cc(CCCCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C22H23NO3/c24-20-14-17(23-19-10-6-5-9-18(19)20)8-4-2-1-3-7-16-11-12-21-22(13-16)26-15-25-21/h5-6,9-14H,1-4,7-8,15H2,(H,23,24)
InChIKeyCKZPIJIYEBHURL-UHFFFAOYSA-N
XLogP4.60
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1H-quinolin-4-one
CID 10901503
2-heptyl-1H-quinolin-4-one
CID 172676764
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
CID 118001778
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one (CID 10450485) is 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one is O=c1cc(CCCCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one?
The InChIKey is CKZPIJIYEBHURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-20-14-17(23-19-10-6-5-9-18(19)20)8-4-2-1-3-7-16-11-12-21-22(13-16)26-15-25-21/h5-6,9-14H,1-4,7-8,15H2,(H,23,24).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one?
2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one is sourced from PubChem (CID 10450485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).