3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one

C21H23NO2 — CID 59527358

IUPAC3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one
SMILESCc1c(CCCCOCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H23NO2/c1-16-19(22-20-13-6-5-11-18(20)21(16)23)12-7-8-14-24-15-17-9-3-2-4-10-17/h2-6,9-11,13H,7-8,12,14-15H2,1H3,(H,22,23)
InChIKeyBKJRFWXSCLQMGY-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.38
Rot. Bonds7

About 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one

3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one (PubChem CID 59527358) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one
PubChem CID59527358
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one
SMILESCc1c(CCCCOCc2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H23NO2/c1-16-19(22-20-13-6-5-11-18(20)21(16)23)12-7-8-14-24-15-17-9-3-2-4-10-17/h2-6,9-11,13H,7-8,12,14-15H2,1H3,(H,22,23)
InChIKeyBKJRFWXSCLQMGY-UHFFFAOYSA-N
XLogP4.38
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one
CID 59527187
2-benzyl-3-butyl-1H-quinolin-4-one
CID 131850780
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one
CID 143781963
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one
CID 158977020
2-benzyl-3-ethyl-1H-quinolin-4-one
CID 131850781
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
azane;hexoxymethylbenzene
CID 174805489
3-hydroxy-2-octyl-1H-quinolin-4-one
CID 50915414
2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-1H-chromeno[4,3-b]pyrrol-4-one
CID 171804076

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one (CID 59527358) is 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one is Cc1c(CCCCOCc2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one?
The InChIKey is BKJRFWXSCLQMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16-19(22-20-13-6-5-11-18(20)21(16)23)12-7-8-14-24-15-17-9-3-2-4-10-17/h2-6,9-11,13H,7-8,12,14-15H2,1H3,(H,22,23).
What are the key properties of 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one?
3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one has a molecular weight of 321.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one is sourced from PubChem (CID 59527358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).