[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate

C16H13BrO4 — CID 830727

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-14-8-4-12(5-9-14)16(19)21-10-15(18)11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyUCYYMLWKDSAFRZ-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.50
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate (PubChem CID 830727) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate
PubChem CID830727
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-14-8-4-12(5-9-14)16(19)21-10-15(18)11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyUCYYMLWKDSAFRZ-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate (CID 830727) is [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is UCYYMLWKDSAFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-14-8-4-12(5-9-14)16(19)21-10-15(18)11-2-6-13(17)7-3-11/h2-9H,10H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate is sourced from PubChem (CID 830727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).