benzyl 3-bromo-4-(3-methylbutoxy)benzoate

C19H21BrO3 — CID 54793286

IUPACbenzyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C19H21BrO3/c1-14(2)10-11-22-18-9-8-16(12-17(18)20)19(21)23-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDWJUAOWTFOARKB-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.23
Rot. Bonds7

About benzyl 3-bromo-4-(3-methylbutoxy)benzoate

benzyl 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 54793286) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is benzyl 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Namebenzyl 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID54793286
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Namebenzyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C19H21BrO3/c1-14(2)10-11-22-18-9-8-16(12-17(18)20)19(21)23-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDWJUAOWTFOARKB-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
3-bromo-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 17339553
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930

Frequently Asked Questions

What is the IUPAC name of benzyl 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of benzyl 3-bromo-4-(3-methylbutoxy)benzoate (CID 54793286) is benzyl 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for benzyl 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for benzyl 3-bromo-4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1Br.
What is the InChIKey of benzyl 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is DWJUAOWTFOARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-14(2)10-11-22-18-9-8-16(12-17(18)20)19(21)23-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of benzyl 3-bromo-4-(3-methylbutoxy)benzoate?
benzyl 3-bromo-4-(3-methylbutoxy)benzoate has a molecular weight of 377.28 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-bromo-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 54793286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).