1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one

C13H17BrO2 — CID 117459128

IUPAC1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one
SMILESCOc1cc(C(C)C)c(Br)cc1CC(C)=O
InChIInChI=1S/C13H17BrO2/c1-8(2)11-7-13(16-4)10(5-9(3)15)6-12(11)14/h6-8H,5H2,1-4H3
InChIKeyGCGSJKCMJZTSLC-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.71
Rot. Bonds4

About 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one

1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one (PubChem CID 117459128) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one
PubChem CID117459128
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one
SMILESCOc1cc(C(C)C)c(Br)cc1CC(C)=O
InChIInChI=1S/C13H17BrO2/c1-8(2)11-7-13(16-4)10(5-9(3)15)6-12(11)14/h6-8H,5H2,1-4H3
InChIKeyGCGSJKCMJZTSLC-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methoxy-4-propan-2-ylphenyl)methanol
CID 84709781
(5-bromo-2-methoxy-4-propan-2-ylphenyl)methanamine
CID 84709439
1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)-N-methoxymethanamine
CID 117465379
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
2-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-1-amine
CID 117461435
1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione
CID 171390711
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
CID 112546203
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one (CID 117459128) is 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one is COc1cc(C(C)C)c(Br)cc1CC(C)=O.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one?
The InChIKey is GCGSJKCMJZTSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8(2)11-7-13(16-4)10(5-9(3)15)6-12(11)14/h6-8H,5H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one?
1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 117459128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).