3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one

C13H17BrO2 — CID 64719160

IUPAC3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
SMILESCOc1ccc(C(C)C(Br)C(C)=O)cc1C
InChIInChI=1S/C13H17BrO2/c1-8-7-11(5-6-12(8)16-4)9(2)13(14)10(3)15/h5-7,9,13H,1-4H3
InChIKeySCAZHXFRLXZXRR-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.46
Rot. Bonds4

About 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one

3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one (PubChem CID 64719160) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
PubChem CID64719160
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
SMILESCOc1ccc(C(C)C(Br)C(C)=O)cc1C
InChIInChI=1S/C13H17BrO2/c1-8-7-11(5-6-12(8)16-4)9(2)13(14)10(3)15/h5-7,9,13H,1-4H3
InChIKeySCAZHXFRLXZXRR-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

(1S)-1-(4-methoxy-3-methylphenyl)ethanol
CID 39236071
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
3-bromo-4-(3-fluoro-4-methylphenyl)pentan-2-one
CID 64721601
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707
3-bromo-4-(3,5-dimethylphenyl)pentan-2-one
CID 64718935
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
CID 65436241
methyl (2R)-2-amino-2-(4-methoxy-3-methylphenyl)acetate;hydrochloride
CID 171233347
methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
CID 155019850
2-(4-methoxy-3-methylphenyl)-N'-methylpropanehydrazide
CID 116846983
2-(4-methoxy-3-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 55039856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one (CID 64719160) is 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one is COc1ccc(C(C)C(Br)C(C)=O)cc1C.
What is the InChIKey of 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one?
The InChIKey is SCAZHXFRLXZXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8-7-11(5-6-12(8)16-4)9(2)13(14)10(3)15/h5-7,9,13H,1-4H3.
What are the key properties of 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one?
3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one is sourced from PubChem (CID 64719160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).