4-[(3-bromophenyl)methoxy]pentan-2-one

C12H15BrO2 — CID 82826907

IUPAC4-[(3-bromophenyl)methoxy]pentan-2-one
SMILESCC(=O)CC(C)OCc1cccc(Br)c1
InChIInChI=1S/C12H15BrO2/c1-9(14)6-10(2)15-8-11-4-3-5-12(13)7-11/h3-5,7,10H,6,8H2,1-2H3
InChIKeyPRRZAZPHEBVCAX-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.33
Rot. Bonds5

About 4-[(3-bromophenyl)methoxy]pentan-2-one

4-[(3-bromophenyl)methoxy]pentan-2-one (PubChem CID 82826907) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]pentan-2-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]pentan-2-one
PubChem CID82826907
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4-[(3-bromophenyl)methoxy]pentan-2-one
SMILESCC(=O)CC(C)OCc1cccc(Br)c1
InChIInChI=1S/C12H15BrO2/c1-9(14)6-10(2)15-8-11-4-3-5-12(13)7-11/h3-5,7,10H,6,8H2,1-2H3
InChIKeyPRRZAZPHEBVCAX-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(3-bromophenyl)methoxy]pentan-2-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

(4S)-4-phenylmethoxypentan-2-one
CID 13214355
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
CID 82827786
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]pentan-2-one?
The IUPAC name of 4-[(3-bromophenyl)methoxy]pentan-2-one (CID 82826907) is 4-[(3-bromophenyl)methoxy]pentan-2-one.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]pentan-2-one?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]pentan-2-one is CC(=O)CC(C)OCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]pentan-2-one?
The InChIKey is PRRZAZPHEBVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(14)6-10(2)15-8-11-4-3-5-12(13)7-11/h3-5,7,10H,6,8H2,1-2H3.
What are the key properties of 4-[(3-bromophenyl)methoxy]pentan-2-one?
4-[(3-bromophenyl)methoxy]pentan-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]pentan-2-one is sourced from PubChem (CID 82826907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).