methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate

C15H19BrO4 — CID 102765515

IUPACmethyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H19BrO4/c1-18-15(17)12-2-3-13(14(16)8-12)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyWXARLWAVBXIFCW-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate

methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate (PubChem CID 102765515) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
PubChem CID102765515
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Namemethyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H19BrO4/c1-18-15(17)12-2-3-13(14(16)8-12)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyWXARLWAVBXIFCW-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate
CID 102765569
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
CID 102765436
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate (CID 102765515) is methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate is COC(=O)c1ccc(COCC2CCOCC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate?
The InChIKey is WXARLWAVBXIFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-18-15(17)12-2-3-13(14(16)8-12)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate?
methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate has a molecular weight of 343.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate is sourced from PubChem (CID 102765515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).