[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate

C14H18Br2O2 — CID 144542201

IUPAC[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate
SMILESCc1cc(OC(=O)CCBr)c(C)cc1CCCBr
InChIInChI=1S/C14H18Br2O2/c1-10-9-13(18-14(17)5-7-16)11(2)8-12(10)4-3-6-15/h8-9H,3-7H2,1-2H3
InChIKeyUQTGUVJYXIYTSE-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.32
Rot. Bonds6

About [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate

[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate (PubChem CID 144542201) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate.

Molecular Properties

Compound Name[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate
PubChem CID144542201
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate
SMILESCc1cc(OC(=O)CCBr)c(C)cc1CCCBr
InChIInChI=1S/C14H18Br2O2/c1-10-9-13(18-14(17)5-7-16)11(2)8-12(10)4-3-6-15/h8-9H,3-7H2,1-2H3
InChIKeyUQTGUVJYXIYTSE-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate?
The IUPAC name of [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate (CID 144542201) is [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate.
What is the SMILES notation for [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate?
The canonical SMILES for [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate is Cc1cc(OC(=O)CCBr)c(C)cc1CCCBr.
What is the InChIKey of [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate?
The InChIKey is UQTGUVJYXIYTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-10-9-13(18-14(17)5-7-16)11(2)8-12(10)4-3-6-15/h8-9H,3-7H2,1-2H3.
What are the key properties of [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate?
[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate has a molecular weight of 378.10 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate is sourced from PubChem (CID 144542201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).