methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate

C13H17BrO4 — CID 102765540

IUPACmethyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
SMILESCOCC(C)OCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO4/c1-9(7-16-2)18-8-11-5-4-10(6-12(11)14)13(15)17-3/h4-6,9H,7-8H2,1-3H3
InChIKeyLVSKBGWTLOISAM-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate

methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate (PubChem CID 102765540) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
PubChem CID102765540
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
SMILESCOCC(C)OCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO4/c1-9(7-16-2)18-8-11-5-4-10(6-12(11)14)13(15)17-3/h4-6,9H,7-8H2,1-3H3
InChIKeyLVSKBGWTLOISAM-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate (CID 102765540) is methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate is COCC(C)OCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate?
The InChIKey is LVSKBGWTLOISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-9(7-16-2)18-8-11-5-4-10(6-12(11)14)13(15)17-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate?
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate has a molecular weight of 317.18 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate is sourced from PubChem (CID 102765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).