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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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).