1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one

C18H19BrO2 — CID 88705320

IUPAC1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
SMILESCc1ccc(OC(Br)C(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H19BrO2/c1-13-9-11-15(12-10-13)21-17(19)16(20)18(2,3)14-7-5-4-6-8-14/h4-12,17H,1-3H3
InChIKeyIOWCEASCISRWSM-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.64
Rot. Bonds5

About 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one

1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one (PubChem CID 88705320) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one.

Molecular Properties

Compound Name1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
PubChem CID88705320
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
SMILESCc1ccc(OC(Br)C(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H19BrO2/c1-13-9-11-15(12-10-13)21-17(19)16(20)18(2,3)14-7-5-4-6-8-14/h4-12,17H,1-3H3
InChIKeyIOWCEASCISRWSM-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
CID 54093531
3-methyl-2-(4-methylphenoxy)-3-phenylbutanal
CID 88704999
2-(4-methylphenoxy)-2-phenoxyacetic acid
CID 151278222
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid
CID 69002771
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
CID 20538631
1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
CID 21326042
1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one
CID 13078447
(2S)-2-(4-tert-butylphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28572482
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one?
The IUPAC name of 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one (CID 88705320) is 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one.
What is the SMILES notation for 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one?
The canonical SMILES for 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one is Cc1ccc(OC(Br)C(=O)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one?
The InChIKey is IOWCEASCISRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-13-9-11-15(12-10-13)21-17(19)16(20)18(2,3)14-7-5-4-6-8-14/h4-12,17H,1-3H3.
What are the key properties of 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one?
1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one has a molecular weight of 347.25 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one is sourced from PubChem (CID 88705320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).