2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone

C30H35BrO6 — CID 157160076

IUPAC2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(=O)c1ccccc1O.CC(=O)c1ccccc1OC(C)C.CC(C)Oc1ccccc1C(=O)CBr
InChIInChI=1S/C11H13BrO2.C11H14O2.C8H8O2/c1-8(2)14-11-6-4-3-5-9(11)10(13)7-12;1-8(2)13-11-7-5-4-6-10(11)9(3)12;1-6(9)7-4-2-3-5-8(7)10/h3-6,8H,7H2,1-2H3;4-8H,1-3H3;2-5,10H,1H3
InChIKeyAMGPHYVBTIZJAV-UHFFFAOYSA-N
MW571.51 g/mol
LogP7.32
Rot. Bonds8

About 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone

2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone (PubChem CID 157160076) has the molecular formula C30H35BrO6 and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone
PubChem CID157160076
Molecular FormulaC30H35BrO6
Molecular Weight571.51 g/mol
Exact Mass570.16
IUPAC Name2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone
SMILESCC(=O)c1ccccc1O.CC(=O)c1ccccc1OC(C)C.CC(C)Oc1ccccc1C(=O)CBr
InChIInChI=1S/C11H13BrO2.C11H14O2.C8H8O2/c1-8(2)14-11-6-4-3-5-9(11)10(13)7-12;1-8(2)13-11-7-5-4-6-10(11)9(3)12;1-6(9)7-4-2-3-5-8(7)10/h3-6,8H,7H2,1-2H3;4-8H,1-3H3;2-5,10H,1H3
InChIKeyAMGPHYVBTIZJAV-UHFFFAOYSA-N
XLogP7.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
(2-acetylphenyl) 2-bromoacetate
CID 58158821
2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
CID 156502627
3-(2-acetylphenoxy)butan-2-one
CID 82312052
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
2-propan-2-yloxybenzoyl chloride
CID 15921914
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
1-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxyphenyl]ethanone
CID 129322733
butan-2-yl 2-(2-acetylphenoxy)propanoate
CID 82312031
2-bromo-1-(2-chlorophenyl)ethanone;1-(2-chlorophenyl)ethanone
CID 161063575
2-methylpropyl 2-(2-acetylphenoxy)propanoate
CID 82312033

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone (CID 157160076) is 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone is CC(=O)c1ccccc1O.CC(=O)c1ccccc1OC(C)C.CC(C)Oc1ccccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone?
The InChIKey is AMGPHYVBTIZJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2.C11H14O2.C8H8O2/c1-8(2)14-11-6-4-3-5-9(11)10(13)7-12;1-8(2)13-11-7-5-4-6-10(11)9(3)12;1-6(9)7-4-2-3-5-8(7)10/h3-6,8H,7H2,1-2H3;4-8H,1-3H3;2-5,10H,1H3.
What are the key properties of 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone?
2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone has a molecular weight of 571.51 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 157160076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).