[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate

C13H17BrO3 — CID 142704760

IUPAC[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CBr)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-13(2,3)12(15)17-10-6-5-9(8-14)7-11(10)16-4/h5-7H,8H2,1-4H3
InChIKeyHFJWUADHZABHCS-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.54
Rot. Bonds3

About [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate

[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 142704760) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID142704760
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CBr)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-13(2,3)12(15)17-10-6-5-9(8-14)7-11(10)16-4/h5-7H,8H2,1-4H3
InChIKeyHFJWUADHZABHCS-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 101457350
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
CID 54573821
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
[[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]acetyl]amino] 2,2-dimethylpropanoate
CID 171419580
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
CID 103034286
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate (CID 142704760) is [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate is COc1cc(CBr)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is HFJWUADHZABHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,3)12(15)17-10-6-5-9(8-14)7-11(10)16-4/h5-7H,8H2,1-4H3.
What are the key properties of [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 301.18 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 142704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).