tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate

C19H21BrO3 — CID 170794832

IUPACtert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
SMILESCCOc1ccccc1-c1cc(Br)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H21BrO3/c1-5-22-17-9-7-6-8-16(17)13-10-14(12-15(20)11-13)18(21)23-19(2,3)4/h6-12H,5H2,1-4H3
InChIKeyRFBWRVGJRBZFOO-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate

tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate (PubChem CID 170794832) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
PubChem CID170794832
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Nametert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
SMILESCCOc1ccccc1-c1cc(Br)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H21BrO3/c1-5-22-17-9-7-6-8-16(17)13-10-14(12-15(20)11-13)18(21)23-19(2,3)4/h6-12H,5H2,1-4H3
InChIKeyRFBWRVGJRBZFOO-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
tert-butyl 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
CID 178183501
tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 58096177
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate?
The IUPAC name of tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate (CID 170794832) is tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate is CCOc1ccccc1-c1cc(Br)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate?
The InChIKey is RFBWRVGJRBZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-5-22-17-9-7-6-8-16(17)13-10-14(12-15(20)11-13)18(21)23-19(2,3)4/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate?
tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate has a molecular weight of 377.28 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate is sourced from PubChem (CID 170794832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).