methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate

C14H19BrO3 — CID 163292058

IUPACmethyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)c(COC(C)(C)C)c1
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-9-11-7-10(5-6-12(11)15)8-13(16)17-4/h5-7H,8-9H2,1-4H3
InChIKeyATWIPALUEQTGNR-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.48
Rot. Bonds4

About methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate

methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate (PubChem CID 163292058) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
PubChem CID163292058
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Namemethyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)c(COC(C)(C)C)c1
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-9-11-7-10(5-6-12(11)15)8-13(16)17-4/h5-7H,8-9H2,1-4H3
InChIKeyATWIPALUEQTGNR-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
CID 134635246
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
CID 134634520
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
CID 89359117
CID 89359117
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
1-bromo-2-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 58013688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate (CID 163292058) is methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate is COC(=O)Cc1ccc(Br)c(COC(C)(C)C)c1.
What is the InChIKey of methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate?
The InChIKey is ATWIPALUEQTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-14(2,3)18-9-11-7-10(5-6-12(11)15)8-13(16)17-4/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate?
methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate has a molecular weight of 315.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate is sourced from PubChem (CID 163292058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).