methyl 3-(4-bromobutoxy)-4-methoxybenzoate

C13H17BrO4 — CID 168958426

IUPACmethyl 3-(4-bromobutoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OCCCCBr)c1
InChIInChI=1S/C13H17BrO4/c1-16-11-6-5-10(13(15)17-2)9-12(11)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyGLTVZYOEEFEPGO-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.04
Rot. Bonds7

About methyl 3-(4-bromobutoxy)-4-methoxybenzoate

methyl 3-(4-bromobutoxy)-4-methoxybenzoate (PubChem CID 168958426) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 3-(4-bromobutoxy)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-bromobutoxy)-4-methoxybenzoate
PubChem CID168958426
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl 3-(4-bromobutoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OCCCCBr)c1
InChIInChI=1S/C13H17BrO4/c1-16-11-6-5-10(13(15)17-2)9-12(11)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyGLTVZYOEEFEPGO-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
CID 101120929
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
2-bromo-1-[3-(3-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 119094833
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
methyl 2-(4-bromobutoxy)benzoate
CID 11066070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromobutoxy)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-bromobutoxy)-4-methoxybenzoate (CID 168958426) is methyl 3-(4-bromobutoxy)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-bromobutoxy)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-bromobutoxy)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(OCCCCBr)c1.
What is the InChIKey of methyl 3-(4-bromobutoxy)-4-methoxybenzoate?
The InChIKey is GLTVZYOEEFEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-16-11-6-5-10(13(15)17-2)9-12(11)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-bromobutoxy)-4-methoxybenzoate?
methyl 3-(4-bromobutoxy)-4-methoxybenzoate has a molecular weight of 317.18 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromobutoxy)-4-methoxybenzoate is sourced from PubChem (CID 168958426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).