[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate

C15H13BrO4 — CID 882316

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrO4/c1-9-3-4-10(2)11(7-9)12(17)8-19-15(18)13-5-6-14(16)20-13/h3-7H,8H2,1-2H3
InChIKeyDXZYNYRCAHNTNR-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.70
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 882316) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID882316
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrO4/c1-9-3-4-10(2)11(7-9)12(17)8-19-15(18)13-5-6-14(16)20-13/h3-7H,8H2,1-2H3
InChIKeyDXZYNYRCAHNTNR-UHFFFAOYSA-N
XLogP3.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 882316) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is DXZYNYRCAHNTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-9-3-4-10(2)11(7-9)12(17)8-19-15(18)13-5-6-14(16)20-13/h3-7H,8H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 882316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).