2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone

C12H15BrO4 — CID 119094833

IUPAC2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(=O)CBr)cc1OCCCO
InChIInChI=1S/C12H15BrO4/c1-16-11-4-3-9(10(15)8-13)7-12(11)17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyHTUIPMPVRZNSJS-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.03
Rot. Bonds7

About 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone

2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone (PubChem CID 119094833) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
PubChem CID119094833
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(=O)CBr)cc1OCCCO
InChIInChI=1S/C12H15BrO4/c1-16-11-4-3-9(10(15)8-13)7-12(11)17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyHTUIPMPVRZNSJS-UHFFFAOYSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone 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

2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
3-butoxy-4-methoxybenzoyl chloride
CID 15733507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone (CID 119094833) is 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone is COc1ccc(C(=O)CBr)cc1OCCCO.
What is the InChIKey of 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The InChIKey is HTUIPMPVRZNSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-16-11-4-3-9(10(15)8-13)7-12(11)17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone?
2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone has a molecular weight of 303.15 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 119094833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).