3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate

C16H23BrO2 — CID 11727156

IUPAC3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCBr)cc1
InChIInChI=1S/C16H23BrO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)19-10-4-9-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyZIZOLNHVJWJESE-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.32
Rot. Bonds7

About 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate

3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 11727156) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID11727156
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCBr)cc1
InChIInChI=1S/C16H23BrO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)19-10-4-9-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyZIZOLNHVJWJESE-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate 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

octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
4-diphenylsilylbutyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate;silane
CID 175830733
iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
CID 122509645
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 124528117
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 11727156) is 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCCBr)cc1.
What is the InChIKey of 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is ZIZOLNHVJWJESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)19-10-4-9-17/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate?
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 327.26 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 11727156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).