1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone

C15H13BrO3 — CID 62910215

IUPAC1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(CO)c2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8,17H,9H2,1H3
InChIKeyGPQXRDCRJSMEGZ-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.94
Rot. Bonds4

About 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone

1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone (PubChem CID 62910215) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
PubChem CID62910215
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(CO)c2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8,17H,9H2,1H3
InChIKeyGPQXRDCRJSMEGZ-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanone
CID 62909860
1-[3-bromo-4-(3-fluorophenoxy)phenyl]ethanone
CID 62909024
1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanone
CID 62908521
1-[3-bromo-4-(4-bromo-3-fluorophenoxy)phenyl]ethanone
CID 65201166
1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 79403294
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzamide
CID 79869376
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
1-[3-bromo-4-(2-chlorophenoxy)phenyl]ethanone
CID 62908154
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate
CID 142469752
4-bromo-2-[3-(hydroxymethyl)phenoxy]benzamide
CID 114906895

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone (CID 62910215) is 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2cccc(CO)c2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone?
The InChIKey is GPQXRDCRJSMEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8,17H,9H2,1H3.
What are the key properties of 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone?
1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone has a molecular weight of 321.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone is sourced from PubChem (CID 62910215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).