1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one

C15H21BrO2 — CID 83933770

IUPAC1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H21BrO2/c1-4-5-14(17)9-11(2)8-12-10-13(16)6-7-15(12)18-3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyQIVTXUGFIQZDBI-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.40
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one

1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one (PubChem CID 83933770) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
PubChem CID83933770
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H21BrO2/c1-4-5-14(17)9-11(2)8-12-10-13(16)6-7-15(12)18-3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyQIVTXUGFIQZDBI-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
CID 83942574
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
3-(5-bromo-2-methoxyphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62530686
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1-(5-bromo-2-methoxyphenyl)undecan-2-ol
CID 115779222
5-(5-ethyl-2-methoxyphenyl)-4-methylpentan-2-one
CID 83942693

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one (CID 83933770) is 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one?
The InChIKey is QIVTXUGFIQZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-4-5-14(17)9-11(2)8-12-10-13(16)6-7-15(12)18-3/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one?
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one has a molecular weight of 313.24 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83933770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).