benzyl 4-bromo-2-(2-methoxyethoxy)benzoate

C17H17BrO4 — CID 162393059

IUPACbenzyl 4-bromo-2-(2-methoxyethoxy)benzoate
SMILESCOCCOc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17BrO4/c1-20-9-10-21-16-11-14(18)7-8-15(16)17(19)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyWUBVSBSMYSNAOK-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.83
Rot. Bonds7

About benzyl 4-bromo-2-(2-methoxyethoxy)benzoate

benzyl 4-bromo-2-(2-methoxyethoxy)benzoate (PubChem CID 162393059) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is benzyl 4-bromo-2-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-(2-methoxyethoxy)benzoate
PubChem CID162393059
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namebenzyl 4-bromo-2-(2-methoxyethoxy)benzoate
SMILESCOCCOc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17BrO4/c1-20-9-10-21-16-11-14(18)7-8-15(16)17(19)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyWUBVSBSMYSNAOK-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 4-(2-acetyloxyethoxy)-2-methoxybenzoate
CID 58984680
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
(2-amino-4-bromophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 116591872
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
CID 70119660
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
benzyl 4-bromo-2-piperidin-1-ylbenzoate
CID 155908751

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-(2-methoxyethoxy)benzoate?
The IUPAC name of benzyl 4-bromo-2-(2-methoxyethoxy)benzoate (CID 162393059) is benzyl 4-bromo-2-(2-methoxyethoxy)benzoate.
What is the SMILES notation for benzyl 4-bromo-2-(2-methoxyethoxy)benzoate?
The canonical SMILES for benzyl 4-bromo-2-(2-methoxyethoxy)benzoate is COCCOc1cc(Br)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-bromo-2-(2-methoxyethoxy)benzoate?
The InChIKey is WUBVSBSMYSNAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-20-9-10-21-16-11-14(18)7-8-15(16)17(19)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of benzyl 4-bromo-2-(2-methoxyethoxy)benzoate?
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate has a molecular weight of 365.22 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 162393059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).