2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H18BrNO3 — CID 2496866

IUPAC2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1CO)N1CCCc2ccccc21
InChIInChI=1S/C18H18BrNO3/c19-15-7-8-17(14(10-15)11-21)23-12-18(22)20-9-3-5-13-4-1-2-6-16(13)20/h1-2,4,6-8,10,21H,3,5,9,11-12H2
InChIKeyBIUIOKUKPSTZMY-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.30
Rot. Bonds4

About 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 2496866) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID2496866
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1CO)N1CCCc2ccccc21
InChIInChI=1S/C18H18BrNO3/c19-15-7-8-17(14(10-15)11-21)23-12-18(22)20-9-3-5-13-4-1-2-6-16(13)20/h1-2,4,6-8,10,21H,3,5,9,11-12H2
InChIKeyBIUIOKUKPSTZMY-UHFFFAOYSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 2496866) is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(COc1ccc(Br)cc1CO)N1CCCc2ccccc21.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is BIUIOKUKPSTZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-15-7-8-17(14(10-15)11-21)23-12-18(22)20-9-3-5-13-4-1-2-6-16(13)20/h1-2,4,6-8,10,21H,3,5,9,11-12H2.
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 376.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2496866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).