ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate

C14H17BrO5 — CID 54147311

IUPACethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)Cc1ccc(OCBr)cc1C(=O)OCC
InChIInChI=1S/C14H17BrO5/c1-3-18-13(16)7-10-5-6-11(20-9-15)8-12(10)14(17)19-4-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOFHKCBOBPUFCFH-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.70
Rot. Bonds7

About ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate

ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate (PubChem CID 54147311) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate
PubChem CID54147311
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Nameethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)Cc1ccc(OCBr)cc1C(=O)OCC
InChIInChI=1S/C14H17BrO5/c1-3-18-13(16)7-10-5-6-11(20-9-15)8-12(10)14(17)19-4-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOFHKCBOBPUFCFH-UHFFFAOYSA-N
XLogP2.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methoxy-2-(2-oxopropyl)benzoate
CID 134645022
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
CID 155092531
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate?
The IUPAC name of ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate (CID 54147311) is ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate.
What is the SMILES notation for ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate?
The canonical SMILES for ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate is CCOC(=O)Cc1ccc(OCBr)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate?
The InChIKey is OFHKCBOBPUFCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-18-13(16)7-10-5-6-11(20-9-15)8-12(10)14(17)19-4-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate?
ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate has a molecular weight of 345.19 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 54147311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).