tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate

C14H19BrO3 — CID 70352106

IUPACtert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1CCBr
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-13(16)11-6-5-10(7-8-15)12(9-11)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyLCRDWSFQURNDKB-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate

tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate (PubChem CID 70352106) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
PubChem CID70352106
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Nametert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1CCBr
InChIInChI=1S/C14H19BrO3/c1-14(2,3)18-13(16)11-6-5-10(7-8-15)12(9-11)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyLCRDWSFQURNDKB-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-3-methoxybenzamide
CID 123699479
tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
CID 69417986
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
CID 177122523
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
CID 18620082
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate (CID 70352106) is tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate is COc1cc(C(=O)OC(C)(C)C)ccc1CCBr.
What is the InChIKey of tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate?
The InChIKey is LCRDWSFQURNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-14(2,3)18-13(16)11-6-5-10(7-8-15)12(9-11)17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate?
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate has a molecular weight of 315.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate is sourced from PubChem (CID 70352106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).