2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one

C15H21BrO2 — CID 167489135

IUPAC2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one
SMILESCCc1ccc(C(=O)C(Br)CC(C)C)cc1OC
InChIInChI=1S/C15H21BrO2/c1-5-11-6-7-12(9-14(11)18-4)15(17)13(16)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3
InChIKeyTYANSZWINSBXMP-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.25
Rot. Bonds6

About 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one

2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one (PubChem CID 167489135) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one
PubChem CID167489135
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one
SMILESCCc1ccc(C(=O)C(Br)CC(C)C)cc1OC
InChIInChI=1S/C15H21BrO2/c1-5-11-6-7-12(9-14(11)18-4)15(17)13(16)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3
InChIKeyTYANSZWINSBXMP-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.25
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

2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-bromo-1-(6-methoxy-3-pyridinyl)-4-methylpentan-1-one
CID 167489531
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
3-(dimethylamino)-1-(4-ethyl-3-methoxyphenyl)prop-2-en-1-one
CID 91007742
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
4-ethyl-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 129196340
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one?
The IUPAC name of 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one (CID 167489135) is 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one?
The canonical SMILES for 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one is CCc1ccc(C(=O)C(Br)CC(C)C)cc1OC.
What is the InChIKey of 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one?
The InChIKey is TYANSZWINSBXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-5-11-6-7-12(9-14(11)18-4)15(17)13(16)8-10(2)3/h6-7,9-10,13H,5,8H2,1-4H3.
What are the key properties of 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one?
2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one has a molecular weight of 313.24 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 167489135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).