methyl 2-(4-bromobutoxy)benzoate

C12H15BrO3 — CID 11066070

IUPACmethyl 2-(4-bromobutoxy)benzoate
SMILESCOC(=O)c1ccccc1OCCCCBr
InChIInChI=1S/C12H15BrO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPPHMFLQCFQMVOS-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.03
Rot. Bonds6

About methyl 2-(4-bromobutoxy)benzoate

methyl 2-(4-bromobutoxy)benzoate (PubChem CID 11066070) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 2-(4-bromobutoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromobutoxy)benzoate
PubChem CID11066070
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 2-(4-bromobutoxy)benzoate
SMILESCOC(=O)c1ccccc1OCCCCBr
InChIInChI=1S/C12H15BrO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyPPHMFLQCFQMVOS-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromobutoxy)benzoate?
The IUPAC name of methyl 2-(4-bromobutoxy)benzoate (CID 11066070) is methyl 2-(4-bromobutoxy)benzoate.
What is the SMILES notation for methyl 2-(4-bromobutoxy)benzoate?
The canonical SMILES for methyl 2-(4-bromobutoxy)benzoate is COC(=O)c1ccccc1OCCCCBr.
What is the InChIKey of methyl 2-(4-bromobutoxy)benzoate?
The InChIKey is PPHMFLQCFQMVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of methyl 2-(4-bromobutoxy)benzoate?
methyl 2-(4-bromobutoxy)benzoate has a molecular weight of 287.15 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromobutoxy)benzoate is sourced from PubChem (CID 11066070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).