2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline

C21H21BrFNO2 — CID 70839335

IUPAC2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2cccc(Br)c2)nc2ccc(F)cc12
InChIInChI=1S/C21H21BrFNO2/c1-3-4-10-25-21-14(2)20(13-26-17-7-5-6-15(22)11-17)24-19-9-8-16(23)12-18(19)21/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyUCGSXXJGHINURW-UHFFFAOYSA-N
MW418.31 g/mol
LogP6.20
Rot. Bonds7

About 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline

2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline (PubChem CID 70839335) has the molecular formula C21H21BrFNO2 and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline.

Molecular Properties

Compound Name2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline
PubChem CID70839335
Molecular FormulaC21H21BrFNO2
Molecular Weight418.31 g/mol
Exact Mass417.07
IUPAC Name2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2cccc(Br)c2)nc2ccc(F)cc12
InChIInChI=1S/C21H21BrFNO2/c1-3-4-10-25-21-14(2)20(13-26-17-7-5-6-15(22)11-17)24-19-9-8-16(23)12-18(19)21/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyUCGSXXJGHINURW-UHFFFAOYSA-N
XLogP6.20
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
CID 70839492
4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
CID 70839384
2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
CID 70839521
(4-butoxy-6-methoxy-3-methylquinolin-2-yl)methanol
CID 70839350
1-[4-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]piperidin-1-yl]hexan-1-one
CID 70839305
1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
CID 70839316
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
CID 70839437
4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
CID 89063758
4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
CID 70839489
4-butoxy-6-chloro-3-methyl-2-(nitrosomethyl)quinoline
CID 89063746
2-[[6-[(3-bromophenoxy)methyl]-5-fluoro-3-pyridinyl]oxy]-N-methylethanamine
CID 142465448

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline?
The IUPAC name of 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline (CID 70839335) is 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline.
What is the SMILES notation for 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline?
The canonical SMILES for 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline is CCCCOc1c(C)c(COc2cccc(Br)c2)nc2ccc(F)cc12.
What is the InChIKey of 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline?
The InChIKey is UCGSXXJGHINURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO2/c1-3-4-10-25-21-14(2)20(13-26-17-7-5-6-15(22)11-17)24-19-9-8-16(23)12-18(19)21/h5-9,11-12H,3-4,10,13H2,1-2H3.
What are the key properties of 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline?
2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline has a molecular weight of 418.31 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline is sourced from PubChem (CID 70839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).